FMO DATABASE

FMODB ID: 8525Y

Calculation Name: 2XGV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2XGV

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptHSide
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	133
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1149435.947646
FMO2-HF: Nuclear repulsion	1097741.798423
FMO2-HF: Total energy	-51694.149223
FMO2-MP2: Total energy	-51846.27257

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:PRO)

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

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.
-9.472	-4.476	24.225	-10.991	-18.229	-0.063

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.009

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	VAL	0	0.003	0.003	2.271	-0.526	2.059	0.844	-1.298	-2.132	0.004
4	A	4	ASN	0	0.026	0.002	4.883	-0.002	0.031	-0.001	-0.006	-0.025	0.000
5	A	5	ARG	1	0.777	0.849	5.139	1.570	1.570	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.010	0.008	10.231	0.085	0.085	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.026	-0.012	9.542	0.113	0.113	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.030	0.025	12.438	0.050	0.050	0.000	0.000	0.000	0.000
9	A	9	TRP	0	-0.063	-0.049	6.956	-0.093	-0.093	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.025	0.017	7.600	0.222	0.222	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.056	-0.043	3.678	-2.662	-2.018	0.022	-0.223	-0.443	-0.001
12	A	12	GLU	-1	-0.798	-0.861	2.654	-0.867	0.643	0.242	-0.493	-1.259	0.000
13	A	13	PRO	0	0.028	0.004	1.908	-5.118	-9.967	12.408	-3.922	-3.636	-0.035
14	A	14	MET	0	0.003	0.027	2.493	-2.483	-0.379	1.126	-0.870	-2.361	0.004
15	A	15	SER	0	-0.004	0.001	3.160	-0.171	-0.604	0.039	0.538	-0.144	0.000
16	A	16	THR	0	0.106	0.021	6.335	0.259	0.259	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.906	0.959	7.607	-0.804	-0.804	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.017	0.001	4.816	-0.278	-0.278	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.082	0.055	7.180	0.011	0.011	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.017	0.009	9.465	-0.109	-0.109	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.034	-0.019	10.822	-0.076	-0.076	0.000	0.000	0.000	0.000
22	A	22	TRP	0	0.002	-0.009	9.854	-0.041	-0.041	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.006	0.005	11.828	-0.094	-0.094	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.815	0.868	14.720	-0.421	-0.421	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.000	0.018	14.515	-0.105	-0.105	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.004	-0.002	15.103	-0.061	-0.061	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.027	-0.003	17.542	-0.045	-0.045	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.871	-0.902	19.762	0.294	0.294	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.879	0.939	18.730	-0.375	-0.375	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.030	0.044	20.895	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.007	-0.003	16.071	0.040	0.040	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.020	-0.024	18.505	0.020	0.020	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.008	0.017	20.645	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.055	0.013	20.115	0.029	0.029	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.877	-0.938	19.150	0.302	0.302	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.023	-0.026	15.402	0.054	0.054	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.003	0.017	15.102	0.082	0.082	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.018	-0.018	15.209	0.032	0.032	0.000	0.000	0.000	0.000
39	A	39	TYR	0	-0.048	-0.029	10.611	0.020	0.020	0.000	0.000	0.000	0.000
40	A	40	TRP	0	0.015	-0.003	10.034	0.218	0.218	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.033	0.046	10.268	0.150	0.150	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.007	0.005	9.760	0.013	0.013	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.048	-0.030	6.605	0.098	0.098	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.016	-0.028	5.284	0.605	0.605	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.103	-0.044	5.970	-0.060	-0.060	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.844	-0.910	2.610	-0.648	-0.083	0.507	-0.380	-0.692	0.000
47	A	47	LEU	0	-0.038	-0.003	2.256	-2.186	-1.182	6.768	-2.952	-4.819	-0.022
48	A	48	SER	0	-0.005	-0.034	3.153	-1.579	-1.624	0.012	0.241	-0.208	0.000
49	A	49	SER	0	0.049	-0.004	5.142	0.386	0.448	-0.001	-0.001	-0.060	0.000
50	A	50	ARG	1	0.877	0.934	8.123	-0.071	-0.071	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.756	-0.844	2.807	5.266	7.082	2.259	-1.625	-2.450	-0.013
52	A	52	GLN	0	-0.039	-0.034	6.412	-0.160	-0.160	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.011	0.014	8.579	-0.124	-0.124	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.048	-0.014	9.151	-0.088	-0.088	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.006	-0.009	6.609	-0.143	-0.143	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.029	0.016	10.625	-0.174	-0.174	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.896	-0.954	13.829	0.468	0.468	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.064	-0.030	12.048	-0.079	-0.079	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.014	0.006	14.682	-0.040	-0.040	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.024	0.021	16.477	-0.052	-0.052	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.013	-0.003	19.865	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.017	-0.007	19.859	0.013	0.013	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.016	-0.010	22.726	0.032	0.032	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.045	0.034	24.622	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.757	-0.884	21.896	0.276	0.276	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.854	0.927	18.088	-0.422	-0.422	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.862	-0.926	21.487	0.243	0.243	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.062	-0.033	24.318	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.002	0.001	16.876	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.024	0.008	20.208	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.005	-0.003	21.210	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.002	0.011	20.279	-0.027	-0.027	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.017	-0.020	16.390	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.838	-0.895	20.139	0.176	0.176	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.835	-0.897	22.587	0.105	0.105	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.815	0.894	20.548	-0.186	-0.186	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.028	-0.026	20.510	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.851	0.906	21.550	-0.128	-0.128	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.835	-0.903	24.567	0.122	0.122	0.000	0.000	0.000	0.000
80	A	80	TRP	0	-0.052	-0.037	19.871	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.773	-0.874	22.528	0.069	0.069	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.051	-0.005	24.860	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.071	-0.024	23.026	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.030	-0.014	27.942	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	85	GLN	0	-0.047	-0.045	25.341	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.037	0.032	27.253	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.012	-0.005	25.431	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.051	0.013	22.450	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	89	PRO	0	-0.020	-0.009	19.187	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.093	-0.086	16.366	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	91	THR	0	0.027	0.003	18.743	0.021	0.021	0.000	0.000	0.000	0.000
92	A	92	SER	0	0.005	-0.048	17.851	0.017	0.017	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.023	0.009	17.253	0.038	0.038	0.000	0.000	0.000	0.000
94	A	94	HIS	0	-0.006	0.025	14.728	0.050	0.050	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.003	0.015	13.046	0.041	0.041	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.827	0.896	12.585	-0.164	-0.164	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.001	0.009	11.662	0.073	0.073	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.022	-0.016	12.338	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.047	-0.034	15.107	-0.050	-0.050	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.030	0.030	13.886	0.016	0.016	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.814	-0.917	12.646	-0.354	-0.354	0.000	0.000	0.000	0.000
102	A	102	GLN	0	0.021	0.002	7.613	-0.069	-0.069	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.026	0.015	9.876	-0.203	-0.203	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.022	0.009	11.819	-0.028	-0.028	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.005	0.020	6.907	0.025	0.025	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.023	0.014	7.526	-0.110	-0.110	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.018	-0.012	9.295	0.107	0.107	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.004	-0.017	11.533	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	GLN	0	0.053	0.024	13.397	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.021	0.025	10.861	0.072	0.072	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.874	0.916	7.619	0.829	0.829	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.898	-0.904	9.671	0.067	0.067	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.034	0.016	12.373	0.077	0.077	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.013	0.001	7.538	0.087	0.087	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.022	-0.016	7.954	0.207	0.207	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.018	0.002	11.405	0.039	0.039	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.028	0.020	10.510	0.008	0.008	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.882	0.952	8.641	-0.588	-0.588	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.015	0.002	11.822	0.007	0.007	0.000	0.000	0.000	0.000
120	A	120	TRP	0	0.002	-0.009	15.268	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.017	0.009	12.079	-0.024	-0.024	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.046	-0.033	14.087	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	123	GLN	0	-0.001	-0.010	16.452	-0.034	-0.034	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.031	0.020	19.219	-0.026	-0.026	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.021	-0.016	15.822	-0.020	-0.020	0.000	0.000	0.000	0.000
126	A	126	MET	0	-0.008	-0.003	20.090	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.008	-0.008	22.323	-0.030	-0.030	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.014	-0.010	22.114	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.015	0.012	23.490	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	130	GLN	0	-0.061	-0.040	25.441	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.040	-0.003	27.985	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.771	0.885	25.540	-0.228	-0.228	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.008	0.013	29.521	-0.013	-0.013	0.000	0.000	0.000	0.000

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