FMO DATABASE

FMODB ID: 2JG2R

Calculation Name: 1MVF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1MVF

Chain ID: A

ChEMBL ID:

UniProt ID: P0AE72

Base Structure: X-ray

Registration Date: 2023-06-26

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	125
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1046808.246907
FMO2-HF: Nuclear repulsion	997888.852308
FMO2-HF: Total energy	-48919.394599
FMO2-MP2: Total energy	-49059.423101

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:GLN)

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

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.
-39.24	-37.53	25.01	-12.667	-14.047	-0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.034

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

Sort

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	GLN	0	0.033	0.036	3.875	-1.084	0.976	-0.012	-1.089	-0.958	0.002
4	A	4	LEU	0	-0.029	-0.017	6.266	0.164	0.164	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.032	0.014	8.689	0.172	0.172	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.766	-0.871	12.477	-0.684	-0.684	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.023	-0.020	15.166	0.005	0.005	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.033	0.004	18.845	0.023	0.023	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.032	0.029	21.316	0.040	0.040	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.008	-0.013	22.765	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.074	-0.041	26.465	0.022	0.022	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.002	0.014	28.710	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.044	0.022	31.489	0.007	0.007	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.012	-0.007	33.587	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.013	-0.009	34.285	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.005	0.008	33.232	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.023	-0.041	29.514	0.016	0.016	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.041	-0.012	24.627	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.902	0.965	20.858	0.351	0.351	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.017	0.031	18.952	-0.040	-0.040	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.026	-0.027	17.967	0.021	0.021	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.074	-0.024	11.359	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.024	0.022	12.740	0.043	0.043	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.019	0.006	7.173	-0.173	-0.173	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.012	-0.010	7.935	0.258	0.258	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.070	0.031	5.885	-1.026	-1.026	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.033	0.018	2.227	-2.189	-0.093	1.335	-1.227	-2.203	-0.011
28	A	28	THR	0	-0.028	-0.002	4.328	0.013	0.218	0.000	-0.030	-0.174	0.000
29	A	29	TYR	0	0.057	0.026	6.790	0.590	0.590	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.063	-0.039	2.480	-1.324	-0.240	1.563	-0.954	-1.692	-0.013
31	A	31	ARG	1	0.806	0.884	4.602	2.961	3.075	-0.001	-0.012	-0.100	0.000
32	A	32	LYS	1	0.852	0.920	6.151	-3.045	-3.045	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.034	-0.045	8.465	-0.170	-0.170	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.038	-0.010	8.350	-0.085	-0.085	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.037	0.026	10.468	0.110	0.110	0.000	0.000	0.000	0.000
36	A	36	TRP	0	-0.033	-0.009	12.654	-0.165	-0.165	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.009	0.004	12.559	0.116	0.116	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.745	0.856	16.360	-0.162	-0.162	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.002	0.002	19.278	0.025	0.025	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.050	0.034	21.208	-0.035	-0.035	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.000	-0.016	24.955	0.018	0.018	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.002	0.004	26.571	0.010	0.010	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.886	0.953	25.211	-0.079	-0.079	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.821	-0.896	19.529	0.334	0.334	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.840	0.922	12.069	-0.267	-0.267	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.775	-0.854	18.384	0.241	0.241	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.017	-0.006	17.284	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.060	-0.035	17.956	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.037	0.002	17.895	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.003	-0.002	14.582	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.008	-0.002	13.539	-0.029	-0.029	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.006	0.001	12.993	0.057	0.057	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.048	-0.024	9.389	-0.105	-0.105	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.890	-0.939	12.652	0.210	0.210	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.018	-0.025	14.439	-0.078	-0.078	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.017	-0.004	16.615	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	57	ASN	0	0.019	0.021	18.039	-0.054	-0.054	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.038	-0.027	17.763	0.013	0.013	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.005	0.011	17.655	0.024	0.024	0.000	0.000	0.000	0.000
60	A	60	TYR	0	0.019	-0.004	19.805	-0.040	-0.040	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.043	0.040	21.901	0.034	0.034	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.856	-0.948	23.490	0.203	0.203	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.077	-0.033	24.426	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.028	-0.025	22.763	-0.029	-0.029	0.000	0.000	0.000	0.000
65	A	65	GLN	0	0.009	0.013	25.953	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.004	0.013	26.872	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.731	0.831	28.134	-0.052	-0.052	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.025	-0.027	22.792	-0.028	-0.028	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.003	0.003	23.203	0.025	0.025	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.040	-0.011	15.160	-0.047	-0.047	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.007	-0.007	18.364	0.006	0.006	0.000	0.000	0.000	0.000
72	A	72	GLN	0	0.029	-0.001	14.192	-0.081	-0.081	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.818	-0.897	15.595	-0.537	-0.537	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.051	0.013	12.646	-0.255	-0.255	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.007	0.023	14.173	-0.105	-0.105	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.869	0.913	15.762	0.465	0.465	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.021	0.004	10.327	-0.284	-0.284	0.000	0.000	0.000	0.000
78	A	78	THR	0	0.021	0.008	11.402	-0.205	-0.205	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.008	-0.004	12.188	0.103	0.103	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.012	-0.023	14.756	-0.078	-0.078	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.010	0.007	18.073	0.059	0.059	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.019	-0.004	20.272	-0.041	-0.041	0.000	0.000	0.000	0.000
83	A	83	MET	0	-0.023	-0.005	23.213	0.038	0.038	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.077	0.040	25.928	-0.034	-0.034	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.018	0.013	29.730	0.017	0.017	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.008	0.015	26.612	0.016	0.016	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.896	0.936	30.416	-0.062	-0.062	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.054	0.023	30.654	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.826	-0.912	30.295	0.039	0.039	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.759	-0.824	26.549	0.032	0.032	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.042	-0.012	25.613	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.013	-0.021	22.304	0.026	0.026	0.000	0.000	0.000	0.000
93	A	93	MET	0	0.015	0.048	18.262	-0.053	-0.053	0.000	0.000	0.000	0.000
94	A	94	TYR	0	0.001	-0.029	18.310	0.064	0.064	0.000	0.000	0.000	0.000
95	A	95	TYR	0	0.001	-0.023	13.106	-0.066	-0.066	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.025	0.009	8.463	-0.091	-0.091	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.011	-0.012	5.433	-0.172	-0.172	0.000	0.000	0.000	0.000
98	A	99	SER	0	0.033	0.018	5.273	1.070	1.070	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.026	-0.021	1.723	-14.314	-20.216	16.798	-6.286	-4.610	0.039
100	A	101	ARG	1	0.908	0.949	4.078	-13.089	-12.687	0.001	-0.084	-0.319	0.000
101	A	102	TRP	0	0.080	0.027	7.160	-0.550	-0.550	0.000	0.000	0.000	0.000
102	A	103	MET	0	-0.028	0.006	9.055	0.539	0.539	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.882	-0.924	11.704	1.016	1.016	0.000	0.000	0.000	0.000
104	A	105	TYR	0	0.002	-0.025	13.589	-0.218	-0.218	0.000	0.000	0.000	0.000
105	A	106	SER	0	0.052	0.036	15.342	0.020	0.020	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.057	0.033	14.113	0.049	0.049	0.000	0.000	0.000	0.000
107	A	108	LEU	0	0.009	0.030	15.072	-0.099	-0.099	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.035	-0.035	15.799	-0.045	-0.045	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.062	0.010	12.888	0.132	0.132	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.952	0.975	11.515	-0.973	-0.973	0.000	0.000	0.000	0.000
111	A	112	ALA	0	-0.013	0.023	11.739	0.363	0.363	0.000	0.000	0.000	0.000
112	A	113	TYR	0	-0.030	-0.020	8.053	0.377	0.377	0.000	0.000	0.000	0.000
113	A	114	ASN	0	-0.014	-0.013	2.083	-2.996	-1.658	1.205	-0.954	-1.588	0.003
114	A	115	SER	0	-0.006	-0.014	2.106	-4.448	-4.288	4.121	-1.972	-2.309	-0.026
115	A	116	TRP	0	-0.026	-0.019	4.044	0.344	0.497	0.000	-0.059	-0.094	0.000
116	A	117	GLY	0	0.013	0.024	7.552	-0.456	-0.456	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.027	-0.016	10.222	0.177	0.177	0.000	0.000	0.000	0.000
118	A	119	GLY	0	-0.012	0.000	13.439	0.127	0.127	0.000	0.000	0.000	0.000
119	A	120	THR	0	-0.051	-0.035	15.795	-0.037	-0.037	0.000	0.000	0.000	0.000
120	A	121	GLN	0	0.035	0.005	19.057	0.043	0.043	0.000	0.000	0.000	0.000
121	A	122	VAL	0	0.009	0.011	22.179	-0.021	-0.021	0.000	0.000	0.000	0.000
122	A	123	THR	0	-0.007	-0.006	24.748	0.027	0.027	0.000	0.000	0.000	0.000
123	A	124	VAL	0	0.002	0.017	28.387	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.003	-0.004	31.023	0.010	0.010	0.000	0.000	0.000	0.000
125	A	126	SER	0	0.025	0.014	34.599	0.004	0.004	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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