Structure of PDB 6uel Chain B Binding Site BS01

Receptor Information
>6uel Chain B (length=1332) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQTAHIVLEDGTKMKGYSFGHPSSVAGEVVFNTGLGGYPEAITDPAYKGQ
ILTMANPIIGNGGAPDTTALDELGLSKYLESNGIKVSGLLVLDYSKDYNH
WLATKSLGQWLQEEKVPAIYGVDTRMLTKIIRDKGTMLGKIEFEGQPVDF
VDPNKQNLIAEVSTKDVKVYGKGNPTKVVAVDCGIKNNVIRLLVKRGAEV
HLVPWNHDFTKMEYDGILIAGGPGNPALAEPLIQNVRKILESDRKEPLFG
ISTGNLITGLAAGAKTYKMSMANRGQNQPVLNITNKQAFITAQNHGYALD
NTLPAGWKPLFVNVNDQTNEGIMHESKPFFAVQFHPEVTPGPIDTEYLFD
SFFSLIKKGKATTITSVLPKPALRVEVSKVLILGSGGLSIGQAGEFDYSG
SQAVKAMKEENVKTVLMNPNIASVQTNEVGLKQADTVYFLPITPQFVTEV
IKAEQPDGLILGMGGQTALNCGVELFKRGVLKEYGVKVLGTSVESIMATE
DRQLFSDKLNEINEKISVTGWKEIEYEVVRDADDNCVTVCNMENVDAMGD
SVVVAPAQTLSNAEFQMLRRTSINVVRHLGIVGECNIQFALHPTSMEYCI
IEVNARLSRSSALASKATGYPLAFIAAKIALGIPLPEIKNVVSGKTSACF
EPSLDYMVTKIPRWDLDMKSVGEVMAIGRTFEESFQKALRMCHPSIEGFT
PRLPMNKEWPSNLDLRKELSEPSSTRIYAIAKAIDDNMSLDEIEKLTYID
KWFLYKMRDILNMEKTLKGLNSESMTEETLKRAKEIGFSDKQISKCLGLT
EAQTRELRLKKNIHPWVKQIDTLAAEYPSVTNYLYVTYNGQEHDVNFDDH
GMMVLGCGPYHIGSSVEFDWCAVSSIRTLRQLGKKTVVVNCNPETVSTDF
DECDKLYFEELSLERILDIYHQEACGGCIISVGGQIPNNLAVPLYKNGVK
IMGTSPLQIDRAEDRSIFSAVLDELKVAQAPWKAVNTLNEALEFAKSVDY
PCLLRPVVLTKFVEGAREVEMDAVGKDGRVISHAISEHVEDAGVHSGDAT
LMLPTQTISQGAIEKVKDATRKIAKAFAISGPFNVQFLVKGNDVLVIECN
LRASRSFPFVSKTLGVDFIDVATKVMIGENVDEKHLPTLDHPIIPADYVA
IKAPMFSWPRLRDADPILRCEMASTGEVACFGEGIHTAFLKAMLSTGFKI
PQKGILIGIQQSFRPRFLGVAEQLHNEGFKLFATEATSDWLNANNVPATP
VAWPSQEGQNPSLSSIRKLIRDGSIDLVINLPNNNTKFVHDNYVIRRTAV
DSGIPLLTNFQVTKLFAEAVQKSDSKSLFHYR
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain6uel Chain B Residue 1601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6uel Small Molecule Inhibition of CPS1 Activity through an Allosteric Pocket.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		N315 Q335 H337 E362
Binding residue
(residue number reindexed from 1)		N273 Q293 H295 E320
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q700 E714 N716 S722 G922 A1048 K1183 R1319
Catalytic site (residue number reindexed from 1) Q588 E602 N604 S610 G798 A924 K1026 R1162
Enzyme Commision number 6.3.4.16: carbamoyl-phosphate synthase (ammonia).
Gene Ontology
Molecular Function
GO:0004087 carbamoyl-phosphate synthase (ammonia) activity
GO:0004088 carbamoyl-phosphate synthase (glutamine-hydrolyzing) activity
GO:0004175 endopeptidase activity
GO:0005509 calcium ion binding
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0005543 phospholipid binding
GO:0016595 glutamate binding
GO:0016874 ligase activity
GO:0030955 potassium ion binding
GO:0036094 small molecule binding
GO:0044877 protein-containing complex binding
GO:0046872 metal ion binding
GO:0072341 modified amino acid binding
Biological Process
GO:0000050 urea cycle
GO:0001889 liver development
GO:0006207 'de novo' pyrimidine nucleobase biosynthetic process
GO:0006541 glutamine metabolic process
GO:0007494 midgut development
GO:0009410 response to xenobiotic stimulus
GO:0009636 response to toxic substance
GO:0010043 response to zinc ion
GO:0014075 response to amine
GO:0019240 citrulline biosynthetic process
GO:0019433 triglyceride catabolic process
GO:0019637 organophosphate metabolic process
GO:0032094 response to food
GO:0032496 response to lipopolysaccharide
GO:0033762 response to glucagon
GO:0034201 response to oleic acid
GO:0042311 vasodilation
GO:0042594 response to starvation
GO:0043200 response to amino acid
GO:0044344 cellular response to fibroblast growth factor stimulus
GO:0046209 nitric oxide metabolic process
GO:0048545 response to steroid hormone
GO:0050667 homocysteine metabolic process
GO:0051384 response to glucocorticoid
GO:0051591 response to cAMP
GO:0055081 monoatomic anion homeostasis
GO:0060416 response to growth hormone
GO:0070365 hepatocyte differentiation
GO:0070409 carbamoyl phosphate biosynthetic process
GO:0071242 cellular response to ammonium ion
GO:0071320 cellular response to cAMP
GO:0071377 cellular response to glucagon stimulus
GO:0071400 cellular response to oleic acid
GO:0071548 response to dexamethasone
Cellular Component
GO:0005634 nucleus
GO:0005730 nucleolus
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0005759 mitochondrial matrix
GO:0005886 plasma membrane
GO:0032991 protein-containing complex
GO:0042645 mitochondrial nucleoid

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6uel, PDBe:6uel, PDBj:6uel
PDBsum6uel
PubMed32017919
UniProtP31327|CPSM_HUMAN Carbamoyl-phosphate synthase [ammonia], mitochondrial (Gene Name=CPS1)

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