FMO DATABASE

FMODB ID: J48G9

Calculation Name: 2KBH-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2KBH

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NJC7

Base Structure: SolutionNMR

Registration Date: 2025-10-04

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	62
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-379441.081695
FMO2-HF: Nuclear repulsion	351151.354019
FMO2-HF: Total energy	-28289.727675
FMO2-MP2: Total energy	-28364.691042

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:VAL)

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

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.
-50.003	-42.842	8.785	-6.278	-9.667	-0.067

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.791 / q_NPA : 0.891

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	ASP	-1	-0.784	-0.880	3.857	-46.702	-44.915	-0.018	-0.822	-0.947	-0.002
47	A	50	LYS	1	0.909	0.931	2.327	43.579	44.743	2.355	-0.740	-2.779	-0.004
48	A	51	LEU	0	0.032	0.021	2.838	-1.208	-0.132	0.583	-0.099	-1.560	-0.010
49	A	52	PRO	0	-0.012	-0.013	2.187	-29.887	-26.712	5.864	-4.665	-4.374	-0.051
50	A	53	ASP	-1	-0.876	-0.940	3.613	-44.888	-44.901	0.002	0.050	-0.038	0.000
51	A	54	ASP	-1	-0.880	-0.930	5.393	-22.667	-22.695	-0.001	-0.002	0.031	0.000
4	A	4	GLY	0	0.010	-0.008	6.289	1.907	1.907	0.000	0.000	0.000	0.000
5	A	5	TYR	0	-0.023	-0.009	9.736	0.336	0.336	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.013	0.015	10.081	-0.490	-0.490	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.015	-0.016	12.389	1.486	1.486	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.794	-0.891	14.983	-15.670	-15.670	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.891	-0.947	17.393	-15.146	-15.146	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.798	0.900	19.034	13.362	13.362	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.035	-0.029	16.948	-0.827	-0.827	0.000	0.000	0.000	0.000
12	A	12	CYS	0	0.028	0.016	18.540	-0.368	-0.368	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.009	0.003	17.441	-0.833	-0.833	0.000	0.000	0.000	0.000
14	A	14	TYR	0	0.045	0.020	15.699	1.123	1.123	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.007	-0.005	18.697	-0.161	-0.161	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.036	0.016	15.440	-0.242	-0.242	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.025	-0.002	21.658	0.115	0.115	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.923	0.954	21.301	11.797	11.797	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.069	0.031	17.389	-0.446	-0.446	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.037	0.007	17.885	-0.699	-0.699	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.016	0.009	18.794	0.031	0.031	0.000	0.000	0.000	0.000
22	A	22	CYS	0	0.078	0.016	14.609	-0.333	-0.333	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.932	-0.947	13.899	-19.086	-19.086	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.023	0.004	13.724	-1.042	-1.042	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.897	-0.961	14.249	-17.995	-17.995	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.046	-0.020	7.796	-0.960	-0.960	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.968	0.987	9.519	16.454	16.454	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.911	0.959	10.922	15.988	15.988	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.033	-0.018	8.612	-0.894	-0.894	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.899	0.947	4.974	30.943	30.943	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.020	-0.006	4.831	-4.470	-4.470	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-1.006	-0.996	5.466	-27.084	-27.084	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.037	0.012	6.928	3.468	3.468	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.057	0.008	9.359	-2.186	-2.186	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.036	-0.009	11.928	1.071	1.071	0.000	0.000	0.000	0.000
36	A	37	GLN	0	-0.025	-0.014	17.775	-0.326	-0.326	0.000	0.000	0.000	0.000
37	A	38	TRP	0	-0.001	-0.003	19.644	0.039	0.039	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.062	0.025	22.983	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	40	SER	0	0.038	0.007	18.048	-0.416	-0.416	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.925	0.978	18.145	17.039	17.039	0.000	0.000	0.000	0.000
41	A	42	TYR	0	-0.006	-0.015	16.156	0.451	0.451	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.020	0.021	20.675	-0.141	-0.141	0.000	0.000	0.000	0.000
43	A	44	ASN	0	-0.044	-0.025	21.881	0.345	0.345	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.032	0.027	17.130	-0.117	-0.117	0.000	0.000	0.000	0.000
45	A	47	TRP	0	0.009	0.005	9.958	-0.960	-0.960	0.000	0.000	0.000	0.000
46	A	49	TYR	0	-0.001	0.011	6.646	-2.529	-2.529	0.000	0.000	0.000	0.000
52	A	55	ALA	0	0.020	0.029	7.019	2.572	2.572	0.000	0.000	0.000	0.000
53	A	56	ARG	1	0.907	0.944	7.265	24.734	24.734	0.000	0.000	0.000	0.000
54	A	57	ILE	0	-0.018	0.004	8.251	1.678	1.678	0.000	0.000	0.000	0.000
55	A	58	MET	0	-0.027	0.003	10.745	0.853	0.853	0.000	0.000	0.000	0.000
56	A	59	LYS	1	0.938	0.973	14.030	16.935	16.935	0.000	0.000	0.000	0.000
57	A	60	PRO	0	-0.024	-0.020	15.895	1.096	1.096	0.000	0.000	0.000	0.000
58	A	61	GLY	0	-0.001	-0.018	19.423	-0.065	-0.065	0.000	0.000	0.000	0.000
59	A	62	ARG	1	0.923	0.973	21.869	12.672	12.672	0.000	0.000	0.000	0.000
60	A	64	ASN	0	-0.023	-0.015	20.630	0.729	0.729	0.000	0.000	0.000	0.000
61	A	65	GLY	0	-0.002	-0.004	24.505	0.113	0.113	0.000	0.000	0.000	0.000
62	A	66	GLY	-1	-0.862	-0.913	26.048	-12.078	-12.078	0.000	0.000	0.000	0.000

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