Structure of PDB 5ahk Chain A Binding Site BS02

Receptor Information

>5ahk Chain A (length=555) Species: 380021 (Pseudomonas protegens)

MKASDAVAKILADNNVLYGFELIGGMITHLVDSINLLGKTKLVSMHHEQG
AAFAASAVSRVTHHKTLGLALATSGPGATNLITGIADCWLDSHPCIFLTG
QVNTHELKGKRDIRQQGFQELDSVALVTSITKYAYQIKSADELVPCLRKA
IQIAKEGRPGPVLLDIPMDIQRADIDEALLNNPSIAMSDLDFIINKLQNA
KKPLLLIGGGAVNSSGFQKWLEQIELRGIPYVASLKGAEKIKASDLYLGM
LGAYGTRAANHAVQNCDLLLVLGSRMDVRQTGAQPEDFARNAEIIQIDLQ
EGQLNNRVIADFSYQIELSEYFSRFSPLQIPVNNDWSVWTALLKEKFRVT
FIDEYTTWNLSPFGLFTQLNKLTERVALDYILDVGNNQMWAAHTLRLNAQ
QAMHHSGGLGSMGFAIPAAIGACYAGKKPIIVITGDGGAQLNIQELDIIA
RDKLPILTIVMNNHSLGMVRGFQEMYFEGRNSSTYWNGYTSQFKKIGEAY
RVESKTIISMQAFSSALESFLESPRPLLLEVSMSDARECRPRLEYGRAID
QQSPR

Ligand information

• Ligand ID: FAD
• InChI: InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
• InChIKey: VWWQXMAJTJZDQX-UYBVJOGSSA-N
• SMILES:
  CACTVS 3.341: Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
  OpenEye OEToolkits 1.5.0: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
  OpenEye OEToolkits 1.5.0: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
  CACTVS 3.341: Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
  ACDLabs 10.04: O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
• Formula: C27 H33 N9 O15 P2
• Name: FLAVIN-ADENINE DINUCLEOTIDE
• ChEMBL: CHEMBL1232653
• DrugBank: DB03147
• ZINC: ZINC000008215434
• PDB chain: 5ahk Chain A Residue 701

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5ahk The Crystal Structure of the Acetohydroxy Acid Synthase Pf5 from Pseudomonas Protegens
• Resolution: 1.55 Å
• Binding residue (original residue number in PDB): R158 G218 G219 G220 S244 L245 M260 L261 Y264 G283 S284 R285 D287 R289 Q290 D308 L309 Q313 E327 L328 M399 G417
• Binding residue (residue number reindexed from 1): R158 G208 G209 G210 S234 L235 M250 L251 Y254 G273 S274 R275 D277 R279 Q280 D298 L299 Q303 E317 L318 M389 G407
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): L22 G24 G25 M26 I27 E48 T73 K110 R111 F118 Q119 M168 A263 Q290 V394 G420 M422 D446 N473 S475 L476 M478 V479 F482 D545
• Catalytic site (residue number reindexed from 1): L22 G24 G25 M26 I27 E48 T73 K110 R111 F118 Q119 M168 A253 Q280 V384 G410 M412 D436 N463 S465 L466 M468 V469 F472 D535
• Enzyme Commision number: 2.2.1.6: acetolactate synthase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0000287 magnesium ion binding
• GO:0003824 catalytic activity
• GO:0003984 acetolactate synthase activity
• GO:0030976 thiamine pyrophosphate binding
• GO:0046872 metal ion binding
• GO:0050660 flavin adenine dinucleotide binding

Biological Process

• GO:0009097 isoleucine biosynthetic process
• GO:0009099 L-valine biosynthetic process
• GO:0019752 carboxylic acid metabolic process

Cellular Component

• GO:0005948 acetolactate synthase complex

External links

• PDB: RCSB:5ahk, PDBe:5ahk, PDBj:5ahk
• PDBsum: 5ahk
• UniProt: Q4K6F7