FMO DATABASE

FMODB ID: LG5N9

Calculation Name: 1BK8-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1BK8

Chain ID: A

ChEMBL ID:

UniProt ID: Q7M1F3

Base Structure: SolutionNMR

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

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

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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 calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	46
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-269878.108388
FMO2-HF: Nuclear repulsion	247300.366067
FMO2-HF: Total energy	-22577.742321
FMO2-MP2: Total energy	-22636.902465

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:LEU)

Summations of interaction energy for fragment #1(A:1:LEU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
41.91	46.607	0.935	-2.094	-3.539	-0.015

Interaction energy analysis for fragmet #1(A:1:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.780 / q_NPA : 0.859

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

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	ASN	0	0.030	0.028	2.582	0.518	3.932	0.888	-1.563	-2.740	-0.013
4	A	4	GLU	-1	-0.828	-0.900	4.103	-20.596	-20.413	0.001	-0.023	-0.161	0.000
46	A	49	ASN	0	-0.049	-0.046	2.591	4.933	6.033	0.046	-0.508	-0.638	-0.002
5	A	5	ARG	1	0.904	0.949	7.280	28.628	28.628	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.018	0.002	9.978	0.792	0.792	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.049	-0.023	13.592	-0.130	-0.130	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.010	0.002	14.312	-0.613	-0.613	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.010	-0.018	17.812	0.797	0.797	0.000	0.000	0.000	0.000
10	A	10	TRP	0	-0.022	-0.027	19.236	0.626	0.626	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.056	0.029	20.961	-0.173	-0.173	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.025	0.012	22.233	-0.400	-0.400	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.049	0.025	22.453	-0.735	-0.735	0.000	0.000	0.000	0.000
14	A	14	CYS	0	-0.070	0.028	14.986	0.014	0.014	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.042	0.002	22.415	0.380	0.380	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.043	0.028	23.187	-0.580	-0.580	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.088	0.007	17.662	-0.501	-0.501	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.000	0.018	18.645	-0.943	-0.943	0.000	0.000	0.000	0.000
19	A	19	HIS	0	0.013	0.004	19.907	-0.480	-0.480	0.000	0.000	0.000	0.000
20	A	20	CYS	0	-0.030	-0.014	16.977	-1.235	-1.235	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.827	-0.907	14.331	-22.811	-22.811	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.875	0.920	15.559	16.851	16.851	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.023	-0.008	18.001	0.117	0.117	0.000	0.000	0.000	0.000
24	A	24	CYS	0	-0.030	-0.008	11.846	0.439	0.439	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.023	-0.002	12.460	0.903	0.903	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.804	-0.887	14.430	-17.166	-17.166	0.000	0.000	0.000	0.000
27	A	27	TRP	0	-0.046	-0.020	17.832	0.635	0.635	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.799	-0.893	14.155	-21.450	-21.450	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.824	0.908	12.972	19.138	19.138	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.011	0.004	9.752	-2.468	-2.468	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.012	-0.005	6.802	-1.103	-1.103	0.000	0.000	0.000	0.000
32	A	32	HIS	1	0.850	0.928	9.065	29.718	29.718	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.014	0.011	11.473	-1.147	-1.147	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.002	-0.017	13.244	0.491	0.491	0.000	0.000	0.000	0.000
35	A	36	HIS	0	0.010	0.018	12.278	-1.592	-1.592	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.866	0.956	16.757	12.321	12.321	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.867	0.915	12.244	18.468	18.468	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.835	-0.924	18.739	-14.241	-14.241	0.000	0.000	0.000	0.000
39	A	40	ASN	0	-0.039	-0.020	21.981	0.347	0.347	0.000	0.000	0.000	0.000
40	A	41	HIS	0	0.030	0.027	21.945	0.282	0.282	0.000	0.000	0.000	0.000
41	A	42	TRP	0	-0.014	-0.011	19.023	-0.786	-0.786	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.884	0.931	16.793	15.062	15.062	0.000	0.000	0.000	0.000
43	A	45	PHE	0	0.040	0.015	11.008	0.661	0.661	0.000	0.000	0.000	0.000
44	A	47	TYR	0	-0.036	-0.048	6.588	-1.710	-1.710	0.000	0.000	0.000	0.000
45	A	48	PHE	0	0.018	0.001	6.934	0.649	0.649	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:LEU)