FMO DATABASE

FMODB ID: VQ6G1

Calculation Name: 2CHC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CHC

Chain ID: A

ChEMBL ID:

UniProt ID: O06337

Base Structure: X-ray

Registration Date: 2023-09-23

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	169
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1645229.574835
FMO2-HF: Nuclear repulsion	1580230.310318
FMO2-HF: Total energy	-64999.264516
FMO2-MP2: Total energy	-65188.932367

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: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.
8.01	2.088	0.28	6.424	-0.781	-0.001

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 : 0 / q_Mulliken : 0.060 / 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	1	MET	0	0.007	-0.004	2.936	7.409	1.019	0.281	6.627	-0.517	-0.001
4	A	2	GLY	0	0.013	0.009	5.114	-0.120	-0.018	-0.001	-0.013	-0.088	0.000
5	A	3	PRO	0	0.064	0.025	6.689	0.052	0.052	0.000	0.000	0.000	0.000
6	A	4	VAL	0	0.072	0.040	8.382	0.122	0.122	0.000	0.000	0.000	0.000
7	A	5	ASH	0	-0.078	-0.055	3.667	0.945	1.311	0.000	-0.190	-0.176	0.000
8	A	6	GLU	-1	-0.914	-0.957	7.823	-0.881	-0.881	0.000	0.000	0.000	0.000
9	A	7	GLN	0	0.002	-0.002	10.963	0.088	0.088	0.000	0.000	0.000	0.000
10	A	8	TRP	0	0.022	0.004	9.013	0.276	0.276	0.000	0.000	0.000	0.000
11	A	9	ILE	0	-0.013	-0.008	9.758	0.190	0.190	0.000	0.000	0.000	0.000
12	A	10	GLU	-1	-0.751	-0.843	13.060	-0.412	-0.412	0.000	0.000	0.000	0.000
13	A	11	ILE	0	-0.002	0.006	14.918	0.099	0.099	0.000	0.000	0.000	0.000
14	A	12	LEU	0	-0.012	0.001	12.989	0.082	0.082	0.000	0.000	0.000	0.000
15	A	13	ARG	1	0.855	0.917	15.245	0.570	0.570	0.000	0.000	0.000	0.000
16	A	14	ILE	0	0.006	0.012	19.282	0.050	0.050	0.000	0.000	0.000	0.000
17	A	15	GLN	0	0.024	0.006	17.380	0.048	0.048	0.000	0.000	0.000	0.000
18	A	16	ALA	0	-0.006	0.000	21.100	0.034	0.034	0.000	0.000	0.000	0.000
19	A	17	LEU	0	-0.066	-0.015	22.989	0.028	0.028	0.000	0.000	0.000	0.000
20	A	18	CYS	0	0.012	0.021	24.717	0.021	0.021	0.000	0.000	0.000	0.000
21	A	19	ALA	0	0.043	0.029	25.349	0.018	0.018	0.000	0.000	0.000	0.000
22	A	20	ARG	1	0.882	0.936	25.044	0.206	0.206	0.000	0.000	0.000	0.000
23	A	21	TYR	0	0.051	0.012	29.057	0.012	0.012	0.000	0.000	0.000	0.000
24	A	22	CYS	0	-0.071	-0.014	29.616	0.009	0.009	0.000	0.000	0.000	0.000
25	A	23	LEU	0	0.013	-0.011	29.154	0.010	0.010	0.000	0.000	0.000	0.000
26	A	24	THR	0	-0.016	-0.002	32.817	0.008	0.008	0.000	0.000	0.000	0.000
27	A	25	ILE	0	0.065	0.042	34.992	0.008	0.008	0.000	0.000	0.000	0.000
28	A	26	ASN	0	-0.039	-0.028	35.226	0.008	0.008	0.000	0.000	0.000	0.000
29	A	27	THR	0	-0.065	-0.051	36.261	0.006	0.006	0.000	0.000	0.000	0.000
30	A	28	GLN	0	-0.082	-0.039	38.750	0.008	0.008	0.000	0.000	0.000	0.000
31	A	29	ASP	-1	-0.799	-0.877	36.252	-0.087	-0.087	0.000	0.000	0.000	0.000
32	A	30	GLY	0	0.044	0.005	37.863	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	31	GLU	-1	-0.840	-0.920	38.607	-0.084	-0.084	0.000	0.000	0.000	0.000
34	A	32	GLY	0	0.022	0.014	34.885	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	33	TRP	0	-0.016	-0.003	33.831	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	34	ALA	0	0.014	0.006	34.416	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	35	GLY	0	0.003	0.003	33.835	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	36	CYS	0	-0.111	-0.043	30.336	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	37	PHE	0	0.019	0.024	30.247	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	38	THR	0	0.048	0.011	30.839	0.000	0.000	0.000	0.000	0.000	0.000
41	A	39	GLU	-1	-0.849	-0.909	33.121	-0.106	-0.106	0.000	0.000	0.000	0.000
42	A	40	ASP	-1	-0.851	-0.932	36.732	-0.119	-0.119	0.000	0.000	0.000	0.000
43	A	41	GLY	0	-0.036	-0.007	34.771	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	42	ALA	0	-0.019	-0.025	34.982	0.010	0.010	0.000	0.000	0.000	0.000
45	A	43	PHE	0	0.007	0.007	35.048	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	44	GLU	-1	-0.756	-0.843	36.872	-0.113	-0.113	0.000	0.000	0.000	0.000
47	A	45	PHE	0	0.009	0.005	37.752	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	46	ASP	-1	-0.868	-0.929	40.255	-0.077	-0.077	0.000	0.000	0.000	0.000
49	A	47	GLY	0	0.052	0.046	42.276	0.004	0.004	0.000	0.000	0.000	0.000
50	A	48	TRP	0	-0.044	-0.029	43.215	0.004	0.004	0.000	0.000	0.000	0.000
51	A	49	VAL	0	0.005	-0.007	39.622	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	50	ILE	0	0.000	0.015	40.738	0.005	0.005	0.000	0.000	0.000	0.000
53	A	51	ARG	1	0.885	0.925	36.812	0.122	0.122	0.000	0.000	0.000	0.000
54	A	52	GLY	0	0.040	0.028	39.335	0.006	0.006	0.000	0.000	0.000	0.000
55	A	53	ARG	1	0.794	0.874	33.138	0.138	0.138	0.000	0.000	0.000	0.000
56	A	54	PRO	0	-0.031	-0.024	39.533	0.004	0.004	0.000	0.000	0.000	0.000
57	A	55	ALA	0	0.055	0.044	43.016	0.004	0.004	0.000	0.000	0.000	0.000
58	A	56	LEU	0	-0.034	-0.014	36.733	0.003	0.003	0.000	0.000	0.000	0.000
59	A	57	ARG	1	0.879	0.926	40.561	0.087	0.087	0.000	0.000	0.000	0.000
60	A	58	GLU	-1	-0.827	-0.909	41.821	-0.061	-0.061	0.000	0.000	0.000	0.000
61	A	59	TYR	0	-0.046	-0.013	39.830	0.003	0.003	0.000	0.000	0.000	0.000
62	A	60	ALA	0	0.010	0.005	39.704	0.002	0.002	0.000	0.000	0.000	0.000
63	A	61	ASP	-1	-0.813	-0.889	41.575	-0.058	-0.058	0.000	0.000	0.000	0.000
64	A	62	ALA	0	-0.028	-0.024	44.841	0.004	0.004	0.000	0.000	0.000	0.000
65	A	63	HIS	0	0.056	0.011	40.227	0.001	0.001	0.000	0.000	0.000	0.000
66	A	64	ALA	0	-0.029	-0.018	43.454	0.003	0.003	0.000	0.000	0.000	0.000
67	A	65	ARG	1	0.745	0.859	44.731	0.064	0.064	0.000	0.000	0.000	0.000
68	A	66	VAL	0	-0.048	-0.012	46.753	0.003	0.003	0.000	0.000	0.000	0.000
69	A	67	VAL	0	0.017	0.019	41.866	0.001	0.001	0.000	0.000	0.000	0.000
70	A	68	ARG	1	0.834	0.906	42.832	0.054	0.054	0.000	0.000	0.000	0.000
71	A	69	GLY	0	0.065	0.033	40.667	0.003	0.003	0.000	0.000	0.000	0.000
72	A	70	ARG	1	0.789	0.902	34.916	0.067	0.067	0.000	0.000	0.000	0.000
73	A	71	HIS	0	0.039	0.034	33.824	0.002	0.002	0.000	0.000	0.000	0.000
74	A	72	LEU	0	-0.015	-0.006	30.843	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	73	THR	0	0.034	-0.010	26.474	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	74	THR	0	-0.042	-0.044	25.500	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	75	ASP	-1	-0.869	-0.931	23.807	-0.157	-0.157	0.000	0.000	0.000	0.000
78	A	76	LEU	0	-0.046	-0.023	21.359	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	77	LEU	0	-0.010	0.006	19.506	-0.029	-0.029	0.000	0.000	0.000	0.000
80	A	78	TYR	0	-0.038	-0.055	19.765	0.031	0.031	0.000	0.000	0.000	0.000
81	A	79	GLU	-1	-0.864	-0.917	17.552	-0.644	-0.644	0.000	0.000	0.000	0.000
82	A	80	VAL	0	-0.076	-0.061	16.868	0.055	0.055	0.000	0.000	0.000	0.000
83	A	81	ASP	-1	-0.897	-0.939	17.682	-0.543	-0.543	0.000	0.000	0.000	0.000
84	A	82	GLY	0	0.037	0.011	18.499	0.049	0.049	0.000	0.000	0.000	0.000
85	A	83	ASP	-1	-0.962	-0.973	19.264	-0.358	-0.358	0.000	0.000	0.000	0.000
86	A	84	VAL	0	-0.013	-0.011	22.122	0.046	0.046	0.000	0.000	0.000	0.000
87	A	85	ALA	0	0.034	0.013	21.248	-0.044	-0.044	0.000	0.000	0.000	0.000
88	A	86	THR	0	-0.062	-0.030	22.875	0.045	0.045	0.000	0.000	0.000	0.000
89	A	87	GLY	0	0.041	0.015	23.011	-0.034	-0.034	0.000	0.000	0.000	0.000
90	A	88	ARG	1	0.797	0.878	24.530	0.219	0.219	0.000	0.000	0.000	0.000
91	A	89	SER	0	0.031	0.007	24.841	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	90	ALA	0	0.026	0.038	26.869	0.011	0.011	0.000	0.000	0.000	0.000
93	A	91	SER	0	-0.018	-0.014	29.368	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	92	VAL	0	0.006	0.003	32.203	0.007	0.007	0.000	0.000	0.000	0.000
95	A	93	VAL	0	0.000	0.004	34.578	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	94	THR	0	-0.003	-0.005	37.322	0.004	0.004	0.000	0.000	0.000	0.000
97	A	95	LEU	0	-0.012	-0.006	39.801	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	96	ALA	0	-0.013	-0.011	43.218	0.002	0.002	0.000	0.000	0.000	0.000
99	A	97	THR	0	-0.050	-0.039	45.542	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	98	ALA	0	0.026	0.009	49.008	0.002	0.002	0.000	0.000	0.000	0.000
101	A	99	ALA	0	-0.019	-0.004	51.112	0.002	0.002	0.000	0.000	0.000	0.000
102	A	100	GLY	0	0.025	0.019	48.110	0.000	0.000	0.000	0.000	0.000	0.000
103	A	101	TYR	0	-0.037	-0.012	42.419	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	102	LYS	1	0.834	0.919	43.826	0.041	0.041	0.000	0.000	0.000	0.000
105	A	103	ILE	0	0.001	-0.007	38.709	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	104	LEU	0	-0.010	0.005	41.176	0.002	0.002	0.000	0.000	0.000	0.000
107	A	105	GLY	0	0.027	-0.002	39.881	0.000	0.000	0.000	0.000	0.000	0.000
108	A	106	SER	0	-0.048	-0.029	36.354	0.000	0.000	0.000	0.000	0.000	0.000
109	A	107	GLY	0	0.062	0.055	34.854	0.003	0.003	0.000	0.000	0.000	0.000
110	A	108	GLU	-1	-0.806	-0.860	29.869	-0.176	-0.176	0.000	0.000	0.000	0.000
111	A	109	TYR	0	-0.020	-0.006	29.491	0.011	0.011	0.000	0.000	0.000	0.000
112	A	110	GLN	0	-0.016	-0.014	29.390	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	111	ASP	-1	-0.732	-0.806	26.937	-0.194	-0.194	0.000	0.000	0.000	0.000
114	A	112	ARG	1	0.953	0.966	27.335	0.195	0.195	0.000	0.000	0.000	0.000
115	A	113	LEU	0	-0.029	-0.005	23.467	0.020	0.020	0.000	0.000	0.000	0.000
116	A	114	ILE	0	0.013	-0.006	25.588	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	115	LYS	1	0.865	0.932	17.692	0.503	0.503	0.000	0.000	0.000	0.000
118	A	116	GLN	0	0.033	0.011	24.124	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	117	ASP	-1	-0.915	-0.957	26.130	-0.187	-0.187	0.000	0.000	0.000	0.000
120	A	118	GLY	0	-0.023	-0.002	21.957	0.005	0.005	0.000	0.000	0.000	0.000
121	A	119	GLN	0	-0.066	-0.034	21.820	-0.024	-0.024	0.000	0.000	0.000	0.000
122	A	120	TRP	0	-0.010	-0.010	19.148	0.024	0.024	0.000	0.000	0.000	0.000
123	A	121	ARG	1	0.887	0.932	24.379	0.194	0.194	0.000	0.000	0.000	0.000
124	A	122	ILE	0	0.016	0.006	27.607	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	123	ALA	0	-0.005	-0.002	29.709	0.012	0.012	0.000	0.000	0.000	0.000
126	A	124	TYR	0	-0.115	-0.094	30.997	0.013	0.013	0.000	0.000	0.000	0.000
127	A	125	ARG	1	0.797	0.867	27.551	0.167	0.167	0.000	0.000	0.000	0.000
128	A	126	ARG	1	0.751	0.834	32.697	0.133	0.133	0.000	0.000	0.000	0.000
129	A	127	LEU	0	-0.022	-0.011	33.885	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	128	ARG	1	0.878	0.929	34.191	0.144	0.144	0.000	0.000	0.000	0.000
131	A	129	ASN	0	0.030	0.005	36.167	0.003	0.003	0.000	0.000	0.000	0.000
132	A	130	ASP	-1	-0.798	-0.885	36.892	-0.097	-0.097	0.000	0.000	0.000	0.000
133	A	131	ARG	1	0.755	0.858	39.461	0.085	0.085	0.000	0.000	0.000	0.000
134	A	132	LEU	0	0.034	0.022	42.677	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	133	VAL	0	0.009	0.000	43.112	0.000	0.000	0.000	0.000	0.000	0.000
136	A	134	SER	0	-0.027	-0.016	44.706	0.000	0.000	0.000	0.000	0.000	0.000
137	A	135	ASP	-1	-0.871	-0.952	47.708	-0.055	-0.055	0.000	0.000	0.000	0.000
138	A	136	PRO	0	-0.020	-0.008	44.832	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	137	SER	0	-0.018	-0.001	46.342	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	138	DVA	0	-0.013	-0.001	49.140	0.000	0.000	0.000	0.000	0.000	0.000
141	A	139	ALA	0	0.012	-0.003	45.925	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	140	VAL	0	0.030	0.018	43.661	0.003	0.003	0.000	0.000	0.000	0.000
143	A	141	ASN	0	-0.051	-0.047	41.680	0.002	0.002	0.000	0.000	0.000	0.000
144	A	142	DVA	0	-0.048	-0.027	45.663	0.002	0.002	0.000	0.000	0.000	0.000
145	A	143	ALA	0	0.016	0.022	48.464	0.003	0.003	0.000	0.000	0.000	0.000
146	A	144	ASP	-1	-0.834	-0.893	48.490	-0.040	-0.040	0.000	0.000	0.000	0.000
147	A	145	ALA	0	0.042	0.005	50.476	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	146	ASP	-1	-0.845	-0.925	50.341	-0.038	-0.038	0.000	0.000	0.000	0.000
149	A	147	VAL	0	-0.012	-0.020	46.036	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	148	ALA	0	0.014	0.015	48.263	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	149	ALA	0	0.003	-0.001	50.434	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	150	VAL	0	-0.004	0.001	45.771	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	151	VAL	0	0.014	0.004	45.405	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	152	GLY	0	0.007	0.011	47.380	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	153	HIS	0	-0.008	-0.012	49.338	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	154	LEU	0	0.004	0.010	43.058	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	155	LEU	0	0.023	0.009	46.218	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	156	ALA	0	-0.026	-0.023	47.603	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	157	ALA	0	-0.003	0.014	46.451	0.001	0.001	0.000	0.000	0.000	0.000
160	A	158	ALA	0	0.056	0.014	44.582	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	159	ARG	1	0.896	0.946	46.148	0.060	0.060	0.000	0.000	0.000	0.000
162	A	160	ARG	1	0.854	0.928	49.262	0.059	0.059	0.000	0.000	0.000	0.000
163	A	161	LEU	0	-0.030	-0.003	45.723	0.001	0.001	0.000	0.000	0.000	0.000
164	A	162	GLY	0	0.045	0.012	45.124	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	163	THR	0	-0.041	-0.007	45.039	0.004	0.004	0.000	0.000	0.000	0.000
166	A	164	GLN	0	-0.030	-0.012	45.235	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	165	MET	0	-0.025	0.001	39.184	0.000	0.000	0.000	0.000	0.000	0.000
168	A	166	SER	0	-0.009	-0.020	44.006	0.002	0.002	0.000	0.000	0.000	0.000
169	A	167	ASP	-1	-0.876	-0.890	40.807	-0.108	-0.108	0.000	0.000	0.000	0.000

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