Structure of PDB 4zqh Chain B Binding Site BS01

Receptor Information

>4zqh Chain B (length=408) Species: 480 (Moraxella catarrhalis)

LQSLAILGATGSIGDSTLAIIRQHPNRYRIHALTGFSRVDKLLALAMEFH
PVKICTSPDNYAQLSQKVTDAGLDTIILSGDEGLIEIASDEAVDTVVAAI
VGAAGLSSTLAAAGAGKRILLANKESLVMAGDLVIKTAKKHGATILPIDS
EHNAIYQCLPAAIQADNTAIHHTSYGIKKLWLTASGGSFLDKSIKQMQNA
SVKEAVNHPNWSMGQKISIDSATMMNKGLELIEACHLFDLKEHQIQVVIH
PNSVVHSLVEYVDGSFLAQLGTPDMKTPIAHALAYPERIKSGVMPLDLYQ
LGSLKFLAPDLDKFACLKLARYAARLGTGACIALNTANEIAVEAFLAEKI
CLTDIAVIVKACLDDKTIAQDYSQDFGDEVLGLERILTMDKKVRKIATAK
IKLLKQGD

Ligand information

• Ligand ID: NDP
• InChI: InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
• InChIKey: ACFIXJIJDZMPPO-NNYOXOHSSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1nc(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)OP(=O)(O)O)N
  CACTVS 3.341: NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
  CACTVS 3.341: NC(=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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
  OpenEye OEToolkits 1.5.0: c1nc(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)OP(=O)(O)O)N
• Formula: C21 H30 N7 O17 P3
• Name: NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
• ChEMBL: CHEMBL407009
• DrugBank: DB02338
• ZINC: ZINC000008215411
• PDB chain: 4zqh Chain B Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4zqh Crystal structures of the Moraxella catarrhalis DOX-P Reductoisomerase
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): G12 T14 G15 S16 I17 F40 S41 R42 I104 V105 A108 A126 N127 K128 E129 M217 G218 I221 M279
• Binding residue (residue number reindexed from 1): G8 T10 G11 S12 I13 F36 S37 R38 I100 V101 A104 A122 N123 K124 E125 M213 G214 I217 M275
• Annotation score: 4

Gene Ontology

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UnboundLocalError

Python 3.6.8: /usr/bin/python3 Sat Nov 16 07:41:26 2024

A problem occurred in a Python script. Here is the sequence of function calls leading up to the error, in the order they occurred.

 /var/www/html/BioLiP/pdb.cgi in <module>()

   1435     title=pdb2title(pdbid)

   1436     if bs.startswith("BS"):

=> 1437         pubmed,uniprot=display_interaction(pdbid,asym_id,bs,title)

   1438     else:

   1439         if lig3:

pubmed = '', uniprot = '', display_interaction = <function display_interaction>, pdbid = '4zqh', asym_id = 'B', bs = 'BS01', title = 'Crystal structures of the Moraxella catarrhalis DOX-P Reductoisomerase'

 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='4zqh', asym_id='B', bs='BS01', title='Crystal structures of the Moraxella catarrhalis DOX-P Reductoisomerase')

   1295         display_ec(ec,csaOrig,csaRenu)

   1296     if go:

=> 1297         display_go(go,uniprot,pdbid,asym_id)

   1298     return pubmed,uniprot

   1299 

global display_go = <function display_go>, go = '0008299,0030604,0046872,0070402', uniprot = '', pdbid = '4zqh', asym_id = 'B'

 /var/www/html/BioLiP/pdb.cgi in display_go(go='0008299,0030604,0046872,0070402', uniprot='', pdbid='4zqh', asym_id='B')

    480         '''.replace("$namespace_link",namespace_link

    481           ).replace("$namespace",namespace

=>  482           ).replace("$uniprot",u

    483         ))

    484         for l,(term,name) in enumerate(go2aspect[Aspect]):

u undefined

UnboundLocalError: local variable 'u' referenced before assignment
      args = ("local variable 'u' referenced before assignment",)
      with_traceback = <built-in method with_traceback of UnboundLocalError object>