FMO DATABASE

FMODB ID: RQ3R8

Calculation Name: 2KV7-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2KV7

Chain ID: A

ChEMBL ID:

UniProt ID: P41784

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	83
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-457152.059607
FMO2-HF: Nuclear repulsion	425555.715606
FMO2-HF: Total energy	-31596.344001
FMO2-MP2: Total energy	-31689.610562

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:GLY)

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

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.
-51.763	-50.795	-0.013	-0.389	-0.567	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.841 / q_NPA : 0.907

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	HIS	0	0.015	0.009	3.836	1.503	2.471	-0.013	-0.389	-0.567	-0.002
4	A	4	MET	0	-0.025	-0.004	6.889	2.466	2.466	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.064	0.037	7.693	2.253	2.253	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.055	-0.031	6.313	-4.379	-4.379	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.048	0.024	8.539	1.994	1.994	0.000	0.000	0.000	0.000
8	A	8	TRP	0	0.005	-0.023	11.572	0.207	0.207	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.010	0.026	11.891	0.679	0.679	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.092	0.029	13.957	1.297	1.297	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.051	-0.035	16.628	-0.031	-0.031	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.059	-0.015	11.972	0.262	0.262	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.894	-0.939	11.888	-23.906	-23.906	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.860	-0.931	13.519	-20.519	-20.519	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.032	-0.032	15.586	1.023	1.023	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.030	-0.013	16.812	0.765	0.765	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.026	0.001	16.473	0.749	0.749	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.860	0.925	18.523	15.391	15.391	0.000	0.000	0.000	0.000
19	A	19	PHE	0	0.009	-0.019	21.600	0.851	0.851	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.817	-0.870	20.776	-13.653	-13.653	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.011	-0.002	19.196	0.573	0.573	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.002	0.011	22.302	0.425	0.425	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.048	-0.036	24.681	0.631	0.631	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.903	-0.938	25.607	-10.796	-10.796	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.031	-0.007	25.815	0.702	0.702	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.024	-0.006	27.710	0.453	0.453	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.024	-0.001	30.264	0.613	0.613	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.029	0.019	29.118	0.508	0.508	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.017	-0.015	31.415	0.552	0.552	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.015	-0.011	33.334	0.284	0.284	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.020	-0.014	34.781	0.317	0.317	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.833	-0.917	33.583	-8.735	-8.735	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.084	-0.039	36.635	0.240	0.240	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.011	0.000	39.093	0.252	0.252	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.881	-0.931	39.999	-7.609	-7.609	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.818	0.887	36.024	8.832	8.832	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.052	-0.026	42.083	0.163	0.163	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.006	-0.001	44.685	0.164	0.164	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.037	-0.001	44.662	0.143	0.143	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.853	0.937	45.399	7.059	7.059	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.032	0.029	48.768	0.040	0.040	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.018	0.009	50.541	-0.100	-0.100	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.883	-0.959	48.257	-6.425	-6.425	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.014	-0.007	48.695	-0.102	-0.102	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.019	-0.008	44.719	-0.126	-0.126	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.011	0.007	42.707	-0.206	-0.206	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.066	0.035	43.403	-0.158	-0.158	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.005	0.013	43.762	-0.152	-0.152	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.020	-0.008	39.715	-0.218	-0.218	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.051	0.017	38.939	-0.249	-0.249	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.025	-0.004	39.416	-0.111	-0.111	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.048	0.009	38.061	-0.147	-0.147	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.959	0.976	33.698	8.682	8.682	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.014	0.014	35.619	-0.183	-0.183	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.054	-0.043	37.610	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.939	-0.960	32.595	-9.541	-9.541	0.000	0.000	0.000	0.000
57	A	57	TYR	0	0.023	0.012	31.129	-0.264	-0.264	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.033	-0.034	33.734	-0.229	-0.229	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.022	0.023	33.753	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	60	TYR	0	0.027	0.005	26.355	-0.277	-0.277	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.941	0.976	30.268	8.760	8.760	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.065	-0.024	31.335	-0.078	-0.078	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.029	0.006	30.495	-0.166	-0.166	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.022	0.029	24.427	-0.646	-0.646	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.007	0.000	26.592	-0.424	-0.424	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.035	-0.025	28.235	-0.087	-0.087	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.045	-0.046	25.806	-0.269	-0.269	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.052	0.029	22.770	-0.355	-0.355	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.932	0.970	22.860	9.814	9.814	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.044	0.012	24.556	-0.129	-0.129	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.019	-0.009	17.522	-0.046	-0.046	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.967	0.983	18.998	12.766	12.766	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-1.038	-0.996	20.074	-12.559	-12.559	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.017	0.000	19.386	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.856	-0.933	15.262	-19.192	-19.192	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.027	-0.015	17.415	-0.452	-0.452	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.010	-0.008	19.818	0.110	0.110	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.006	-0.004	14.667	0.121	0.121	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.065	-0.017	14.432	-0.674	-0.674	0.000	0.000	0.000	0.000
80	A	80	GLN	0	-0.057	-0.030	17.096	0.606	0.606	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.060	-0.039	20.625	0.908	0.908	0.000	0.000	0.000	0.000
82	A	82	PHE	0	-0.047	0.006	17.896	0.482	0.482	0.000	0.000	0.000	0.000
83	A	83	ARG	0	0.015	0.017	17.880	-2.190	-2.190	0.000	0.000	0.000	0.000

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