FMO DATABASE

FMODB ID: 39K2L

Calculation Name: 1R7H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R7H

Chain ID: A

ChEMBL ID:

UniProt ID: O69271

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	73
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-378640.463354
FMO2-HF: Nuclear repulsion	349288.889569
FMO2-HF: Total energy	-29351.573785
FMO2-MP2: Total energy	-29435.108737

3D Structure

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:MET)

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

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.
-1.005	0.845	2.51	-1.056	-3.304	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.018

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	ILE	0	-0.012	0.012	2.184	-0.792	0.821	1.720	-0.890	-2.444	0.002
4	A	4	THR	0	0.024	0.001	5.107	0.254	0.308	-0.001	-0.007	-0.045	0.000
5	A	5	LEU	0	-0.046	-0.008	8.783	0.163	0.163	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.077	0.035	10.978	0.044	0.044	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.040	-0.029	14.505	0.014	0.014	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.994	0.988	16.734	0.210	0.210	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.031	0.023	20.508	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.008	-0.007	23.182	0.011	0.011	0.000	0.000	0.000	0.000
11	A	11	CYS	0	0.025	0.051	15.891	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.036	0.001	20.398	-0.030	-0.030	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.042	0.004	17.972	-0.024	-0.024	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.001	-0.008	15.390	-0.073	-0.073	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.022	-0.016	16.536	-0.033	-0.033	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.010	-0.004	11.043	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.964	0.989	11.542	0.423	0.423	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.955	0.980	12.547	0.325	0.325	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.057	-0.034	11.944	0.005	0.005	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.016	0.022	6.211	0.006	0.006	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.829	-0.915	8.593	-1.100	-1.100	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.864	0.928	11.240	0.462	0.462	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.018	0.003	7.329	0.090	0.090	0.000	0.000	0.000	0.000
24	A	25	GLY	0	-0.006	0.007	7.649	-0.055	-0.055	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.046	-0.019	2.365	-0.775	-0.564	0.792	-0.147	-0.856	-0.001
26	A	27	ALA	0	0.033	0.019	5.072	0.508	0.508	0.000	0.000	0.000	0.000
27	A	28	TYR	0	-0.075	-0.045	5.097	-0.911	-0.939	-0.001	-0.012	0.041	0.000
28	A	29	ASN	0	-0.027	-0.007	7.407	0.670	0.670	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.016	-0.025	10.580	0.043	0.043	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.069	0.034	13.227	0.048	0.048	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.848	-0.909	15.804	-0.259	-0.259	0.000	0.000	0.000	0.000
32	A	33	ILE	0	0.037	0.004	18.145	0.021	0.021	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.138	-0.095	20.619	0.029	0.029	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.037	-0.021	22.135	0.014	0.014	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.862	-0.922	19.659	-0.156	-0.156	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.852	-0.941	22.107	-0.101	-0.101	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.882	-0.943	20.702	-0.049	-0.049	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.069	-0.029	17.673	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.836	0.922	18.912	0.079	0.079	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.837	-0.928	21.540	-0.054	-0.054	0.000	0.000	0.000	0.000
41	A	42	TYR	0	-0.058	-0.018	13.054	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.001	-0.010	16.581	0.011	0.011	0.000	0.000	0.000	0.000
43	A	44	MET	0	-0.052	-0.032	18.439	0.014	0.014	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.006	0.010	20.294	0.014	0.014	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.068	-0.030	14.740	0.019	0.019	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.005	0.014	18.784	0.011	0.011	0.000	0.000	0.000	0.000
47	A	48	TYR	0	-0.083	-0.033	14.979	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.006	0.004	20.753	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	50	GLN	0	-0.042	-0.030	24.242	0.016	0.016	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.033	0.045	26.928	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	52	PRO	0	-0.032	-0.026	29.897	0.004	0.004	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.032	-0.011	31.113	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.060	-0.016	33.795	0.003	0.003	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.911	-0.978	37.214	-0.042	-0.042	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.013	-0.002	39.368	0.004	0.004	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.877	-0.933	42.890	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	58	GLY	0	-0.040	-0.012	41.132	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.946	-0.964	39.472	-0.042	-0.042	0.000	0.000	0.000	0.000
59	A	60	HIS	0	0.025	0.000	34.996	0.002	0.002	0.000	0.000	0.000	0.000
60	A	61	TRP	0	-0.064	-0.043	34.413	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.019	0.014	29.455	0.002	0.002	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.022	0.011	31.764	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	PHE	0	-0.011	-0.017	32.403	0.000	0.000	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.959	0.985	32.145	0.037	0.037	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.026	0.013	37.870	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.932	-0.989	38.483	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.945	0.973	37.074	0.039	0.039	0.000	0.000	0.000	0.000
68	A	69	ILE	0	0.014	0.015	40.356	0.000	0.000	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.923	0.957	43.824	0.010	0.010	0.000	0.000	0.000	0.000
70	A	71	GLN	0	-0.033	-0.026	43.693	0.001	0.001	0.000	0.000	0.000	0.000
71	A	72	LEU	0	0.014	0.026	43.592	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	GLN	0	-0.064	-0.017	47.612	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.020	0.011	50.211	0.000	0.000	0.000	0.000	0.000	0.000

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