FMO DATABASE

FMODB ID: 94L52

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	OptAll
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	-379700.804943
FMO2-HF: Nuclear repulsion	350348.829495
FMO2-HF: Total energy	-29351.975448
FMO2-MP2: Total energy	-29435.583739

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.
-2.705	0.704	1.808	-1.471	-3.744	0.003

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 : 0.029 / q_NPA : 0.017

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	0.019	0.007	2.377	-1.615	1.506	0.972	-1.310	-2.783	0.003
4	A	4	THR	0	0.030	0.012	4.936	-0.165	-0.126	-0.001	-0.007	-0.030	0.000
5	A	5	LEU	0	-0.036	-0.002	8.755	0.298	0.298	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.059	0.021	11.092	-0.013	-0.013	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.061	-0.036	14.323	0.061	0.061	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.993	1.008	17.170	0.199	0.199	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.026	0.023	21.007	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.002	-0.011	23.757	0.018	0.018	0.000	0.000	0.000	0.000
11	A	11	CYS	0	0.054	0.047	16.278	0.022	0.022	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.039	0.016	20.601	-0.026	-0.026	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.050	0.018	18.570	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.012	-0.011	15.689	-0.069	-0.069	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.018	-0.012	16.583	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.009	-0.010	11.395	0.018	0.018	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.913	0.959	11.759	0.476	0.476	0.000	0.000	0.000	0.000
18	A	19	LYS	1	1.008	1.007	12.020	0.311	0.311	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.062	-0.010	11.882	0.029	0.029	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.024	0.016	6.238	0.047	0.047	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.817	-0.899	8.705	-0.911	-0.911	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.830	0.891	11.239	0.269	0.269	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.024	0.006	7.213	0.091	0.091	0.000	0.000	0.000	0.000
24	A	25	GLY	0	-0.006	0.002	7.390	-0.064	-0.064	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.054	-0.020	2.531	-0.820	-0.556	0.838	-0.137	-0.964	0.000
26	A	27	ALA	0	0.027	0.012	4.856	0.414	0.414	0.000	0.000	0.000	0.000
27	A	28	TYR	0	-0.097	-0.076	4.762	-0.938	-0.953	-0.001	-0.017	0.033	0.000
28	A	29	ASN	0	-0.043	-0.018	7.351	0.598	0.598	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.005	-0.018	10.409	0.089	0.089	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.044	0.032	13.280	0.028	0.028	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.806	-0.898	15.766	-0.328	-0.328	0.000	0.000	0.000	0.000
32	A	33	ILE	0	0.042	0.017	18.209	0.017	0.017	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.116	-0.080	20.738	0.036	0.036	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.060	-0.035	22.518	0.019	0.019	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.840	-0.908	19.274	-0.433	-0.433	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.788	-0.888	21.863	-0.201	-0.201	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.913	-0.942	21.136	-0.262	-0.262	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.036	-0.025	17.400	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.730	0.835	18.721	0.208	0.208	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.791	-0.897	21.305	-0.146	-0.146	0.000	0.000	0.000	0.000
41	A	42	TYR	0	-0.033	-0.011	12.458	0.009	0.009	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.023	-0.018	16.200	0.030	0.030	0.000	0.000	0.000	0.000
43	A	44	MET	0	-0.054	-0.032	18.435	0.037	0.037	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.001	0.008	20.523	0.030	0.030	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.068	-0.028	14.490	0.032	0.032	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.011	0.009	18.594	0.034	0.034	0.000	0.000	0.000	0.000
47	A	48	TYR	0	-0.089	-0.029	15.008	0.020	0.020	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.018	-0.019	20.544	-0.027	-0.027	0.000	0.000	0.000	0.000
49	A	50	GLN	0	-0.031	0.004	24.250	0.019	0.019	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.057	0.036	27.114	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	52	PRO	0	-0.025	-0.016	29.910	0.010	0.010	0.000	0.000	0.000	0.000
52	A	53	VAL	0	-0.001	-0.017	30.908	0.000	0.000	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.046	-0.011	33.827	0.001	0.001	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.884	-0.950	37.207	-0.054	-0.054	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.006	-0.009	39.462	0.004	0.004	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.895	-0.933	43.158	-0.036	-0.036	0.000	0.000	0.000	0.000
57	A	58	GLY	0	-0.012	-0.004	41.234	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.909	-0.929	39.949	-0.034	-0.034	0.000	0.000	0.000	0.000
59	A	60	HIS	0	-0.007	-0.022	34.929	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	61	TRP	0	-0.045	-0.030	34.920	0.003	0.003	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.021	0.004	29.983	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.046	0.024	31.903	0.006	0.006	0.000	0.000	0.000	0.000
63	A	64	PHE	0	-0.008	-0.018	32.508	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.877	0.936	32.479	0.013	0.013	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.011	0.014	38.162	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.871	-0.955	39.252	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.861	0.920	37.841	0.025	0.025	0.000	0.000	0.000	0.000
68	A	69	ILE	0	0.009	0.002	40.061	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.924	0.965	43.636	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	71	GLN	0	-0.026	-0.015	43.628	0.001	0.001	0.000	0.000	0.000	0.000
71	A	72	LEU	0	0.018	0.020	43.740	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	73	GLN	0	-0.060	-0.022	47.649	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.037	0.000	50.465	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)