FMODB ID: 3KG9L

Calculation Name: 1DU9-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1DU9

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NJP7

Base Structure: SolutionNMR

Registration Date: 2025-09-02

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	25
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

FMO2-HF: Electronic energy	-85060.333454
FMO2-HF: Nuclear repulsion	72787.967949
FMO2-HF: Total energy	-12272.365505
FMO2-MP2: Total energy	-12301.288244

Snapshot

Snapshot

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	CYS	0	-0.029	-0.051	2.891	-4.721	-2.128	0.251	-1.292	-1.552	-0.008
4	A	4	GLU	-1	-0.915	-0.959	5.325	-27.325	-27.253	-0.001	-0.002	-0.068	0.000
5	A	5	GLU	-1	-0.939	-0.966	3.298	-54.733	-53.957	0.033	-0.291	-0.518	-0.002
6	A	6	CYS	0	-0.120	-0.062	2.449	-0.826	0.710	3.448	-1.674	-3.310	-0.007
7	A	7	PRO	0	0.008	-0.008	3.478	1.614	1.316	0.021	0.473	-0.195	0.000
9	A	9	HIS	0	-0.006	0.005	2.374	-1.928	0.331	3.681	-1.606	-4.334	-0.018
10	A	10	CYS	0	-0.110	-0.046	4.729	5.930	6.031	-0.002	-0.009	-0.090	0.000
23	A	25	ASN	0	0.027	0.005	4.391	-3.173	-2.928	-0.001	-0.034	-0.210	0.000
8	A	8	MET	0	-0.025	-0.001	5.428	3.008	3.008	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.974	1.001	6.594	22.743	22.743	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.033	0.011	10.053	1.094	1.094	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.871	0.916	12.751	15.722	15.722	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.007	0.000	15.604	0.423	0.423	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.060	0.030	10.826	0.216	0.216	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.950	0.987	10.146	16.574	16.574	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.023	-0.019	6.019	-0.205	-0.205	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.014	-0.013	7.200	2.521	2.521	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.902	-0.932	7.830	-19.760	-19.760	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.856	-0.930	9.328	-23.211	-23.211	0.000	0.000	0.000	0.000
21	A	22	GLY	0	-0.058	-0.023	7.831	-0.709	-0.709	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.033	-0.014	5.405	-8.375	-8.375	0.000	0.000	0.000	0.000
24	A	27	ASN	0	-0.020	-0.011	7.834	1.131	1.131	0.000	0.000	0.000	0.000
25	A	28	VAL	-1	-0.852	-0.907	11.644	-17.572	-17.572	0.000	0.000	0.000	0.000