FMO DATABASE

FMODB ID: 5JQ6Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1642278.291036
FMO2-HF: Nuclear repulsion	1577280.563835
FMO2-HF: Total energy	-64997.7272
FMO2-MP2: Total energy	-65187.550378

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.
8.099	2.39	0.496	7.484	-2.271	0.003

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 : 0.099 / q_NPA : 0.041

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	-0.017	0.025	2.826	8.628	0.106	0.471	8.626	-0.575	0.003
4	A	2	GLY	0	0.024	0.007	4.610	0.346	0.541	-0.001	-0.057	-0.137	0.000
5	A	3	PRO	0	0.082	0.028	5.999	0.194	0.255	-0.001	-0.004	-0.056	0.000
6	A	4	VAL	0	0.069	0.036	7.977	0.128	0.128	0.000	0.000	0.000	0.000
7	A	5	ASH	0	-0.106	-0.128	2.821	-1.251	1.306	0.027	-1.081	-1.503	0.000
8	A	6	GLU	-1	-0.924	-0.959	6.969	-0.737	-0.737	0.000	0.000	0.000	0.000
9	A	7	GLN	0	0.011	0.009	10.216	0.201	0.201	0.000	0.000	0.000	0.000
10	A	8	TRP	0	0.027	0.009	8.089	0.359	0.359	0.000	0.000	0.000	0.000
11	A	9	ILE	0	-0.004	-0.004	9.501	0.230	0.230	0.000	0.000	0.000	0.000
12	A	10	GLU	-1	-0.704	-0.825	12.495	-0.413	-0.413	0.000	0.000	0.000	0.000
13	A	11	ILE	0	0.007	0.011	14.201	0.121	0.121	0.000	0.000	0.000	0.000
14	A	12	LEU	0	-0.015	-0.002	13.028	0.097	0.097	0.000	0.000	0.000	0.000
15	A	13	ARG	1	0.864	0.932	16.353	0.590	0.590	0.000	0.000	0.000	0.000
16	A	14	ILE	0	0.017	0.022	18.585	0.061	0.061	0.000	0.000	0.000	0.000
17	A	15	GLN	0	0.012	-0.008	17.128	0.064	0.064	0.000	0.000	0.000	0.000
18	A	16	ALA	0	0.007	0.014	20.773	0.038	0.038	0.000	0.000	0.000	0.000
19	A	17	LEU	0	-0.073	-0.016	22.646	0.032	0.032	0.000	0.000	0.000	0.000
20	A	18	CYS	0	-0.024	-0.010	23.999	0.025	0.025	0.000	0.000	0.000	0.000
21	A	19	ALA	0	0.034	0.021	25.073	0.020	0.020	0.000	0.000	0.000	0.000
22	A	20	ARG	1	0.929	0.960	25.514	0.213	0.213	0.000	0.000	0.000	0.000
23	A	21	TYR	0	0.050	0.019	28.708	0.015	0.015	0.000	0.000	0.000	0.000
24	A	22	CYS	0	-0.047	-0.002	29.466	0.011	0.011	0.000	0.000	0.000	0.000
25	A	23	LEU	0	-0.013	-0.018	28.820	0.013	0.013	0.000	0.000	0.000	0.000
26	A	24	THR	0	-0.023	-0.001	32.497	0.009	0.009	0.000	0.000	0.000	0.000
27	A	25	ILE	0	0.060	0.043	34.572	0.009	0.009	0.000	0.000	0.000	0.000
28	A	26	ASN	0	-0.053	-0.052	34.883	0.005	0.005	0.000	0.000	0.000	0.000
29	A	27	THR	0	-0.105	-0.063	36.095	0.007	0.007	0.000	0.000	0.000	0.000
30	A	28	GLN	0	-0.062	-0.027	38.570	0.006	0.006	0.000	0.000	0.000	0.000
31	A	29	ASP	-1	-0.815	-0.892	36.317	-0.095	-0.095	0.000	0.000	0.000	0.000
32	A	30	GLY	0	0.053	0.004	37.608	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	31	GLU	-1	-0.879	-0.954	38.555	-0.091	-0.091	0.000	0.000	0.000	0.000
34	A	32	GLY	0	-0.001	0.004	34.863	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	33	TRP	0	-0.042	-0.019	33.631	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	34	ALA	0	0.015	0.002	34.088	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	35	GLY	0	0.005	0.012	33.784	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	36	CYS	0	-0.108	-0.043	29.974	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	37	PHE	0	0.033	0.028	29.837	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	38	THR	0	0.012	-0.010	30.183	0.002	0.002	0.000	0.000	0.000	0.000
41	A	39	GLU	-1	-0.872	-0.925	32.492	-0.117	-0.117	0.000	0.000	0.000	0.000
42	A	40	ASP	-1	-0.874	-0.946	35.660	-0.125	-0.125	0.000	0.000	0.000	0.000
43	A	41	GLY	0	-0.046	-0.020	34.109	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	42	ALA	0	-0.026	-0.029	34.586	0.011	0.011	0.000	0.000	0.000	0.000
45	A	43	PHE	0	0.004	0.011	34.749	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	44	GLU	-1	-0.832	-0.901	36.285	-0.127	-0.127	0.000	0.000	0.000	0.000
47	A	45	PHE	0	-0.024	-0.026	37.259	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	46	ASP	-1	-0.906	-0.964	39.743	-0.084	-0.084	0.000	0.000	0.000	0.000
49	A	47	GLY	0	0.046	0.038	41.733	0.004	0.004	0.000	0.000	0.000	0.000
50	A	48	TRP	0	-0.026	0.004	42.794	0.004	0.004	0.000	0.000	0.000	0.000
51	A	49	VAL	0	0.019	-0.005	39.011	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	50	ILE	0	-0.016	-0.004	40.308	0.005	0.005	0.000	0.000	0.000	0.000
53	A	51	ARG	1	0.944	0.967	36.699	0.130	0.130	0.000	0.000	0.000	0.000
54	A	52	GLY	0	0.040	0.032	38.663	0.006	0.006	0.000	0.000	0.000	0.000
55	A	53	ARG	1	0.794	0.882	32.758	0.150	0.150	0.000	0.000	0.000	0.000
56	A	54	PRO	0	-0.012	-0.008	39.184	0.003	0.003	0.000	0.000	0.000	0.000
57	A	55	ALA	0	0.073	0.048	42.491	0.004	0.004	0.000	0.000	0.000	0.000
58	A	56	LEU	0	-0.023	-0.014	36.358	0.002	0.002	0.000	0.000	0.000	0.000
59	A	57	ARG	1	0.930	0.963	39.625	0.099	0.099	0.000	0.000	0.000	0.000
60	A	58	GLU	-1	-0.876	-0.929	41.501	-0.071	-0.071	0.000	0.000	0.000	0.000
61	A	59	TYR	0	-0.048	-0.025	39.701	0.002	0.002	0.000	0.000	0.000	0.000
62	A	60	ALA	0	0.006	0.009	39.487	0.003	0.003	0.000	0.000	0.000	0.000
63	A	61	ASP	-1	-0.875	-0.936	41.416	-0.075	-0.075	0.000	0.000	0.000	0.000
64	A	62	ALA	0	-0.091	-0.056	44.741	0.005	0.005	0.000	0.000	0.000	0.000
65	A	63	HIS	0	0.032	0.005	40.135	0.002	0.002	0.000	0.000	0.000	0.000
66	A	64	ALA	0	-0.029	-0.021	43.268	0.003	0.003	0.000	0.000	0.000	0.000
67	A	65	ARG	1	0.907	0.966	44.461	0.068	0.068	0.000	0.000	0.000	0.000
68	A	66	VAL	0	-0.016	-0.001	46.573	0.003	0.003	0.000	0.000	0.000	0.000
69	A	67	VAL	0	0.020	0.034	41.460	0.002	0.002	0.000	0.000	0.000	0.000
70	A	68	ARG	1	0.841	0.907	42.451	0.061	0.061	0.000	0.000	0.000	0.000
71	A	69	GLY	0	0.053	0.018	40.179	0.003	0.003	0.000	0.000	0.000	0.000
72	A	70	ARG	1	0.881	0.954	34.138	0.081	0.081	0.000	0.000	0.000	0.000
73	A	71	HIS	0	0.047	0.045	33.225	0.002	0.002	0.000	0.000	0.000	0.000
74	A	72	LEU	0	-0.028	-0.014	30.569	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	73	THR	0	0.033	-0.006	26.283	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	74	THR	0	-0.038	-0.023	25.084	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	75	ASP	-1	-0.859	-0.934	23.252	-0.176	-0.176	0.000	0.000	0.000	0.000
78	A	76	LEU	0	-0.043	-0.028	20.846	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	77	LEU	0	-0.026	-0.013	18.647	-0.030	-0.030	0.000	0.000	0.000	0.000
80	A	78	TYR	0	-0.058	-0.069	18.986	0.033	0.033	0.000	0.000	0.000	0.000
81	A	79	GLU	-1	-0.898	-0.934	17.290	-0.689	-0.689	0.000	0.000	0.000	0.000
82	A	80	VAL	0	-0.067	-0.052	16.054	0.051	0.051	0.000	0.000	0.000	0.000
83	A	81	ASP	-1	-0.919	-0.955	17.296	-0.557	-0.557	0.000	0.000	0.000	0.000
84	A	82	GLY	0	0.032	0.012	17.841	0.052	0.052	0.000	0.000	0.000	0.000
85	A	83	ASP	-1	-0.960	-0.980	19.197	-0.375	-0.375	0.000	0.000	0.000	0.000
86	A	84	VAL	0	0.008	0.000	21.747	0.050	0.050	0.000	0.000	0.000	0.000
87	A	85	ALA	0	0.018	0.009	20.567	-0.049	-0.049	0.000	0.000	0.000	0.000
88	A	86	THR	0	-0.059	-0.021	22.168	0.051	0.051	0.000	0.000	0.000	0.000
89	A	87	GLY	0	0.055	0.014	22.444	-0.036	-0.036	0.000	0.000	0.000	0.000
90	A	88	ARG	1	0.801	0.886	23.873	0.248	0.248	0.000	0.000	0.000	0.000
91	A	89	SER	0	0.029	0.019	24.306	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	90	ALA	0	0.039	0.043	26.349	0.012	0.012	0.000	0.000	0.000	0.000
93	A	91	SER	0	-0.009	-0.004	29.018	0.000	0.000	0.000	0.000	0.000	0.000
94	A	92	VAL	0	0.022	0.004	31.890	0.008	0.008	0.000	0.000	0.000	0.000
95	A	93	VAL	0	-0.007	-0.004	34.212	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	94	THR	0	-0.015	-0.011	36.899	0.005	0.005	0.000	0.000	0.000	0.000
97	A	95	LEU	0	0.009	0.006	39.305	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	96	ALA	0	-0.028	-0.023	42.727	0.003	0.003	0.000	0.000	0.000	0.000
99	A	97	THR	0	-0.015	-0.013	44.946	0.000	0.000	0.000	0.000	0.000	0.000
100	A	98	ALA	0	0.035	0.010	48.418	0.002	0.002	0.000	0.000	0.000	0.000
101	A	99	ALA	0	0.038	0.037	50.578	0.002	0.002	0.000	0.000	0.000	0.000
102	A	100	GLY	0	-0.005	-0.007	47.635	0.001	0.001	0.000	0.000	0.000	0.000
103	A	101	TYR	0	-0.036	-0.010	42.017	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	102	LYS	1	0.875	0.947	43.690	0.047	0.047	0.000	0.000	0.000	0.000
105	A	103	ILE	0	0.028	0.004	38.735	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	104	LEU	0	-0.012	0.008	40.706	0.002	0.002	0.000	0.000	0.000	0.000
107	A	105	GLY	0	0.013	-0.011	39.060	0.000	0.000	0.000	0.000	0.000	0.000
108	A	106	SER	0	-0.034	-0.009	35.878	0.000	0.000	0.000	0.000	0.000	0.000
109	A	107	GLY	0	0.031	0.031	34.420	0.005	0.005	0.000	0.000	0.000	0.000
110	A	108	GLU	-1	-0.805	-0.860	29.565	-0.190	-0.190	0.000	0.000	0.000	0.000
111	A	109	TYR	0	-0.047	-0.031	28.894	0.013	0.013	0.000	0.000	0.000	0.000
112	A	110	GLN	0	-0.001	-0.005	28.717	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	111	ASP	-1	-0.730	-0.817	26.275	-0.215	-0.215	0.000	0.000	0.000	0.000
114	A	112	ARG	1	0.979	0.985	26.783	0.200	0.200	0.000	0.000	0.000	0.000
115	A	113	LEU	0	-0.042	-0.022	22.638	0.022	0.022	0.000	0.000	0.000	0.000
116	A	114	ILE	0	0.034	0.006	25.172	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	115	LYS	1	0.777	0.882	17.963	0.515	0.515	0.000	0.000	0.000	0.000
118	A	116	GLN	0	0.029	-0.006	23.955	0.007	0.007	0.000	0.000	0.000	0.000
119	A	117	ASP	-1	-0.906	-0.936	26.223	-0.195	-0.195	0.000	0.000	0.000	0.000
120	A	118	GLY	0	-0.038	-0.020	22.055	0.005	0.005	0.000	0.000	0.000	0.000
121	A	119	GLN	0	-0.069	-0.041	22.256	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	120	TRP	0	0.002	0.002	18.645	0.029	0.029	0.000	0.000	0.000	0.000
123	A	121	ARG	1	0.875	0.928	23.966	0.213	0.213	0.000	0.000	0.000	0.000
124	A	122	ILE	0	0.030	0.011	27.097	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	123	ALA	0	0.004	0.008	29.013	0.016	0.016	0.000	0.000	0.000	0.000
126	A	124	TYR	0	-0.109	-0.090	30.365	0.016	0.016	0.000	0.000	0.000	0.000
127	A	125	ARG	1	0.819	0.907	27.548	0.182	0.182	0.000	0.000	0.000	0.000
128	A	126	ARG	1	0.967	0.993	32.100	0.151	0.151	0.000	0.000	0.000	0.000
129	A	127	LEU	0	-0.017	-0.005	33.026	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	128	ARG	1	0.858	0.924	34.182	0.157	0.157	0.000	0.000	0.000	0.000
131	A	129	ASN	0	0.023	0.005	35.776	0.003	0.003	0.000	0.000	0.000	0.000
132	A	130	ASP	-1	-0.802	-0.907	36.010	-0.114	-0.114	0.000	0.000	0.000	0.000
133	A	131	ARG	1	0.826	0.912	38.758	0.093	0.093	0.000	0.000	0.000	0.000
134	A	132	LEU	0	0.032	0.014	42.007	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	133	VAL	0	0.006	0.002	42.569	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	134	SER	0	-0.022	-0.024	44.134	0.000	0.000	0.000	0.000	0.000	0.000
137	A	135	ASP	-1	-0.878	-0.949	47.452	-0.060	-0.060	0.000	0.000	0.000	0.000
138	A	136	PRO	0	-0.021	-0.007	44.489	0.000	0.000	0.000	0.000	0.000	0.000
139	A	137	SER	0	-0.028	-0.004	46.012	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	138	DVA	0	-0.003	0.002	48.701	0.000	0.000	0.000	0.000	0.000	0.000
141	A	139	ALA	0	-0.011	0.001	45.742	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	140	VAL	0	0.029	-0.007	43.537	0.003	0.003	0.000	0.000	0.000	0.000
143	A	141	ASN	0	-0.063	-0.053	41.337	0.002	0.002	0.000	0.000	0.000	0.000
144	A	142	DVA	0	-0.006	-0.003	45.381	0.002	0.002	0.000	0.000	0.000	0.000
145	A	143	ALA	0	0.008	0.025	48.231	0.003	0.003	0.000	0.000	0.000	0.000
146	A	144	ASP	-1	-0.883	-0.937	48.284	-0.047	-0.047	0.000	0.000	0.000	0.000
147	A	145	ALA	0	0.059	0.020	50.245	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	146	ASP	-1	-0.870	-0.943	49.606	-0.045	-0.045	0.000	0.000	0.000	0.000
149	A	147	VAL	0	-0.068	-0.029	45.179	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	148	ALA	0	0.007	-0.004	47.958	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	149	ALA	0	0.021	0.003	50.079	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	150	VAL	0	-0.023	-0.007	45.190	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	151	VAL	0	0.020	0.001	44.950	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	152	GLY	0	0.011	0.014	47.033	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	153	HIS	0	-0.009	-0.009	48.951	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	154	LEU	0	-0.036	-0.005	42.483	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	155	LEU	0	0.040	0.024	45.901	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	156	ALA	0	-0.041	-0.029	47.232	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	157	ALA	0	-0.003	-0.005	46.139	0.000	0.000	0.000	0.000	0.000	0.000
160	A	158	ALA	0	0.045	0.016	44.081	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	159	ARG	1	0.894	0.953	45.861	0.066	0.066	0.000	0.000	0.000	0.000
162	A	160	ARG	1	0.875	0.945	49.074	0.063	0.063	0.000	0.000	0.000	0.000
163	A	161	LEU	0	-0.010	0.001	45.000	0.001	0.001	0.000	0.000	0.000	0.000
164	A	162	GLY	0	0.021	0.022	44.829	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	163	THR	0	-0.091	-0.048	44.694	0.004	0.004	0.000	0.000	0.000	0.000
166	A	164	GLN	0	-0.004	-0.004	44.745	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	165	MET	0	-0.039	-0.005	39.129	0.001	0.001	0.000	0.000	0.000	0.000
168	A	166	SER	0	-0.027	-0.023	43.556	0.003	0.003	0.000	0.000	0.000	0.000
169	A	167	ASP	-1	-0.960	-0.970	40.634	-0.115	-0.115	0.000	0.000	0.000	0.000

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