Structure of PDB 1c1d Chain A Binding Site BS02

Receptor Information
>1c1d Chain A (length=349) Species: 1831 (Rhodococcus sp. (in: high G+C Gram-positive bacteria)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIDSALNWDGEMTVTRFDAMTGAHFVIRLDSTQLGPAAGGTRAAQYSNLA
DALTDAGKLAGAMTLKMAVSNLPMGGGKSVIALPAPRHSIDPSTWARILR
IHAENIDKLSGNYWTGPDVNTNSADMDTLNDTTEFVFGRSLERGGAGSSA
FTTAVGVFEAMKATVAHRGLGSLDGLTVLVQGLGAVGGSLASLAAEAGAQ
LLVADTDTERVAHAVALGHTAVALEDVLSTPCDVFAPCAMGGVITTEVAR
TLDCSVVAGAANNVIADEAASDILHARGILYAPDFVANAGGAIHLVGREV
LGWSESVVHERAVAIGDTLNQVFEISDNDGVTPDEAARTLAGRRAREAS
Ligand information
Ligand IDNAI
InChIInChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBOPGDPNILDQYTO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
FormulaC21 H29 N7 O14 P2
Name1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE;
NADH
ChEMBLCHEMBL1234616
DrugBankDB00157
ZINCZINC000008215403
PDB chain1c1d Chain A Residue 360 [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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PDB1c1d Rhodococcus L-phenylalanine dehydrogenase: kinetics, mechanism, and structural basis for catalytic specificity.
Resolution1.25 Å
Binding residue
(original residue number in PDB)		D118 S149 T153 G182 G184 A185 V186 D205 T206 L224 C238 A239 A260 A261 N262 N288
Binding residue
(residue number reindexed from 1)		D118 S149 T153 G182 G184 A185 V186 D205 T206 L224 C238 A239 A260 A261 N262 N288
Annotation score4
Enzymatic activity
Enzyme Commision number 1.4.1.20: phenylalanine dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0016639 oxidoreductase activity, acting on the CH-NH2 group of donors, NAD or NADP as acceptor
GO:0050175 phenylalanine dehydrogenase activity
Biological Process
GO:0006520 amino acid metabolic process
GO:0006559 L-phenylalanine catabolic process
GO:0009094 L-phenylalanine biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1c1d, PDBe:1c1d, PDBj:1c1d
PDBsum1c1d
PubMed10924111
UniProtQ59771|DHPH_RHOSO Phenylalanine dehydrogenase (Gene Name=pdh)

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