FMO DATABASE

FMODB ID: YVMG2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1641309.461242
FMO2-HF: Nuclear repulsion	1576310.754184
FMO2-HF: Total energy	-64998.707058
FMO2-MP2: Total energy	-65188.440119

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.
10.333	2.858	0.519	8.171	-1.214	0.004

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 : 0.073 / q_NPA : 0.033

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	-0.023	0.020	2.815	8.660	0.107	0.501	8.616	-0.564	0.003
4	A	2	GLY	0	0.034	0.017	4.572	0.410	0.603	-0.001	-0.060	-0.131	0.000
5	A	3	PRO	0	0.077	0.027	5.999	0.190	0.251	-0.001	-0.004	-0.056	0.000
6	A	4	VAL	0	0.073	0.041	7.633	0.118	0.118	0.000	0.000	0.000	0.000
7	A	5	ASH	0	-0.088	-0.065	2.842	0.941	1.765	0.020	-0.381	-0.463	0.001
8	A	6	GLU	-1	-0.920	-0.960	7.102	-0.765	-0.765	0.000	0.000	0.000	0.000
9	A	7	GLN	0	-0.011	-0.004	10.338	0.136	0.136	0.000	0.000	0.000	0.000
10	A	8	TRP	0	0.022	0.005	8.282	0.347	0.347	0.000	0.000	0.000	0.000
11	A	9	ILE	0	-0.005	-0.004	9.325	0.219	0.219	0.000	0.000	0.000	0.000
12	A	10	GLU	-1	-0.728	-0.829	12.563	-0.432	-0.432	0.000	0.000	0.000	0.000
13	A	11	ILE	0	-0.006	0.007	14.244	0.120	0.120	0.000	0.000	0.000	0.000
14	A	12	LEU	0	-0.022	-0.003	12.719	0.097	0.097	0.000	0.000	0.000	0.000
15	A	13	ARG	1	0.855	0.916	15.700	0.645	0.645	0.000	0.000	0.000	0.000
16	A	14	ILE	0	0.000	0.009	18.703	0.062	0.062	0.000	0.000	0.000	0.000
17	A	15	GLN	0	0.020	0.000	16.877	0.058	0.058	0.000	0.000	0.000	0.000
18	A	16	ALA	0	0.007	0.015	20.830	0.039	0.039	0.000	0.000	0.000	0.000
19	A	17	LEU	0	-0.069	-0.015	22.686	0.033	0.033	0.000	0.000	0.000	0.000
20	A	18	CYS	0	-0.005	0.000	24.259	0.025	0.025	0.000	0.000	0.000	0.000
21	A	19	ALA	0	0.044	0.035	25.043	0.021	0.021	0.000	0.000	0.000	0.000
22	A	20	ARG	1	0.901	0.940	25.210	0.233	0.233	0.000	0.000	0.000	0.000
23	A	21	TYR	0	0.046	0.017	28.764	0.014	0.014	0.000	0.000	0.000	0.000
24	A	22	CYS	0	-0.044	0.002	29.337	0.011	0.011	0.000	0.000	0.000	0.000
25	A	23	LEU	0	-0.009	-0.014	28.898	0.013	0.013	0.000	0.000	0.000	0.000
26	A	24	THR	0	-0.027	-0.007	32.463	0.009	0.009	0.000	0.000	0.000	0.000
27	A	25	ILE	0	0.052	0.038	34.609	0.009	0.009	0.000	0.000	0.000	0.000
28	A	26	ASN	0	-0.034	-0.030	34.844	0.006	0.006	0.000	0.000	0.000	0.000
29	A	27	THR	0	-0.082	-0.058	36.052	0.007	0.007	0.000	0.000	0.000	0.000
30	A	28	GLN	0	-0.081	-0.040	38.591	0.007	0.007	0.000	0.000	0.000	0.000
31	A	29	ASP	-1	-0.793	-0.882	36.098	-0.103	-0.103	0.000	0.000	0.000	0.000
32	A	30	GLY	0	0.036	-0.006	37.655	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	31	GLU	-1	-0.888	-0.957	38.618	-0.096	-0.096	0.000	0.000	0.000	0.000
34	A	32	GLY	0	0.007	0.008	34.912	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	33	TRP	0	-0.023	-0.012	33.689	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	34	ALA	0	0.009	-0.004	34.161	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	35	GLY	0	0.007	0.015	33.856	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	36	CYS	0	-0.099	-0.043	30.066	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	37	PHE	0	0.037	0.029	29.927	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	38	THR	0	0.016	-0.005	30.251	0.001	0.001	0.000	0.000	0.000	0.000
41	A	39	GLU	-1	-0.844	-0.909	32.599	-0.121	-0.121	0.000	0.000	0.000	0.000
42	A	40	ASP	-1	-0.867	-0.939	35.772	-0.126	-0.126	0.000	0.000	0.000	0.000
43	A	41	GLY	0	-0.036	-0.010	34.225	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	42	ALA	0	-0.024	-0.029	34.702	0.011	0.011	0.000	0.000	0.000	0.000
45	A	43	PHE	0	0.010	0.018	34.866	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	44	GLU	-1	-0.769	-0.858	36.402	-0.124	-0.124	0.000	0.000	0.000	0.000
47	A	45	PHE	0	-0.015	-0.011	37.373	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	46	ASP	-1	-0.883	-0.951	39.854	-0.085	-0.085	0.000	0.000	0.000	0.000
49	A	47	GLY	0	0.040	0.029	41.855	0.004	0.004	0.000	0.000	0.000	0.000
50	A	48	TRP	0	-0.029	-0.002	42.893	0.004	0.004	0.000	0.000	0.000	0.000
51	A	49	VAL	0	0.024	0.002	39.148	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	50	ILE	0	-0.006	0.004	40.422	0.005	0.005	0.000	0.000	0.000	0.000
53	A	51	ARG	1	0.914	0.947	36.331	0.133	0.133	0.000	0.000	0.000	0.000
54	A	52	GLY	0	0.036	0.023	38.776	0.006	0.006	0.000	0.000	0.000	0.000
55	A	53	ARG	1	0.785	0.873	32.844	0.155	0.155	0.000	0.000	0.000	0.000
56	A	54	PRO	0	-0.022	-0.015	39.278	0.003	0.003	0.000	0.000	0.000	0.000
57	A	55	ALA	0	0.068	0.044	42.709	0.004	0.004	0.000	0.000	0.000	0.000
58	A	56	LEU	0	-0.017	-0.006	36.439	0.003	0.003	0.000	0.000	0.000	0.000
59	A	57	ARG	1	0.941	0.967	40.056	0.101	0.101	0.000	0.000	0.000	0.000
60	A	58	GLU	-1	-0.884	-0.944	41.577	-0.072	-0.072	0.000	0.000	0.000	0.000
61	A	59	TYR	0	-0.051	-0.019	39.744	0.003	0.003	0.000	0.000	0.000	0.000
62	A	60	ALA	0	-0.001	0.004	39.553	0.003	0.003	0.000	0.000	0.000	0.000
63	A	61	ASP	-1	-0.823	-0.893	41.483	-0.071	-0.071	0.000	0.000	0.000	0.000
64	A	62	ALA	0	-0.037	-0.027	44.802	0.004	0.004	0.000	0.000	0.000	0.000
65	A	63	HIS	0	0.035	0.003	40.143	0.001	0.001	0.000	0.000	0.000	0.000
66	A	64	ALA	0	-0.031	-0.021	43.298	0.003	0.003	0.000	0.000	0.000	0.000
67	A	65	ARG	1	0.798	0.902	44.508	0.072	0.072	0.000	0.000	0.000	0.000
68	A	66	VAL	0	-0.022	-0.006	46.579	0.003	0.003	0.000	0.000	0.000	0.000
69	A	67	VAL	0	0.008	0.025	41.671	0.002	0.002	0.000	0.000	0.000	0.000
70	A	68	ARG	1	0.849	0.916	42.473	0.065	0.065	0.000	0.000	0.000	0.000
71	A	69	GLY	0	0.061	0.023	40.207	0.003	0.003	0.000	0.000	0.000	0.000
72	A	70	ARG	1	0.854	0.943	34.509	0.085	0.085	0.000	0.000	0.000	0.000
73	A	71	HIS	0	0.041	0.028	33.374	0.003	0.003	0.000	0.000	0.000	0.000
74	A	72	LEU	0	-0.026	-0.010	30.658	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	73	THR	0	0.038	-0.008	26.155	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	74	THR	0	-0.062	-0.056	25.122	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	75	ASP	-1	-0.859	-0.909	23.278	-0.177	-0.177	0.000	0.000	0.000	0.000
78	A	76	LEU	0	-0.049	-0.028	20.917	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	77	LEU	0	-0.012	-0.006	18.864	-0.029	-0.029	0.000	0.000	0.000	0.000
80	A	78	TYR	0	-0.047	-0.066	19.106	0.032	0.032	0.000	0.000	0.000	0.000
81	A	79	GLU	-1	-0.884	-0.930	17.210	-0.676	-0.676	0.000	0.000	0.000	0.000
82	A	80	VAL	0	-0.061	-0.043	16.207	0.049	0.049	0.000	0.000	0.000	0.000
83	A	81	ASP	-1	-0.894	-0.948	17.366	-0.548	-0.548	0.000	0.000	0.000	0.000
84	A	82	GLY	0	0.028	0.012	17.916	0.051	0.051	0.000	0.000	0.000	0.000
85	A	83	ASP	-1	-0.967	-0.984	19.295	-0.378	-0.378	0.000	0.000	0.000	0.000
86	A	84	VAL	0	0.013	-0.001	21.904	0.048	0.048	0.000	0.000	0.000	0.000
87	A	85	ALA	0	0.014	0.008	20.643	-0.048	-0.048	0.000	0.000	0.000	0.000
88	A	86	THR	0	-0.051	-0.019	22.315	0.050	0.050	0.000	0.000	0.000	0.000
89	A	87	GLY	0	0.050	0.018	22.587	-0.035	-0.035	0.000	0.000	0.000	0.000
90	A	88	ARG	1	0.792	0.873	23.995	0.240	0.240	0.000	0.000	0.000	0.000
91	A	89	SER	0	0.024	0.014	24.411	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	90	ALA	0	0.034	0.035	26.442	0.013	0.013	0.000	0.000	0.000	0.000
93	A	91	SER	0	-0.003	-0.001	29.097	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	92	VAL	0	0.024	0.012	31.961	0.008	0.008	0.000	0.000	0.000	0.000
95	A	93	VAL	0	-0.008	-0.003	34.261	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	94	THR	0	-0.008	-0.010	36.950	0.005	0.005	0.000	0.000	0.000	0.000
97	A	95	LEU	0	0.008	0.001	39.342	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	96	ALA	0	-0.028	-0.019	42.762	0.003	0.003	0.000	0.000	0.000	0.000
99	A	97	THR	0	-0.024	-0.024	44.968	0.000	0.000	0.000	0.000	0.000	0.000
100	A	98	ALA	0	0.039	0.017	48.443	0.002	0.002	0.000	0.000	0.000	0.000
101	A	99	ALA	0	0.029	0.028	50.686	0.002	0.002	0.000	0.000	0.000	0.000
102	A	100	GLY	0	0.006	0.007	47.642	0.001	0.001	0.000	0.000	0.000	0.000
103	A	101	TYR	0	-0.024	-0.002	42.034	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	102	LYS	1	0.882	0.946	43.764	0.048	0.048	0.000	0.000	0.000	0.000
105	A	103	ILE	0	0.014	-0.003	38.455	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	104	LEU	0	-0.015	0.007	40.767	0.002	0.002	0.000	0.000	0.000	0.000
107	A	105	GLY	0	0.013	-0.011	39.130	0.001	0.001	0.000	0.000	0.000	0.000
108	A	106	SER	0	-0.029	-0.019	35.950	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	107	GLY	0	0.042	0.038	34.503	0.005	0.005	0.000	0.000	0.000	0.000
110	A	108	GLU	-1	-0.801	-0.841	29.557	-0.188	-0.188	0.000	0.000	0.000	0.000
111	A	109	TYR	0	-0.047	-0.030	29.028	0.011	0.011	0.000	0.000	0.000	0.000
112	A	110	GLN	0	-0.014	-0.015	28.829	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	111	ASP	-1	-0.734	-0.808	26.363	-0.217	-0.217	0.000	0.000	0.000	0.000
114	A	112	ARG	1	0.975	0.980	26.911	0.205	0.205	0.000	0.000	0.000	0.000
115	A	113	LEU	0	-0.040	-0.016	22.848	0.021	0.021	0.000	0.000	0.000	0.000
116	A	114	ILE	0	0.021	-0.002	25.294	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	115	LYS	1	0.837	0.918	18.036	0.526	0.526	0.000	0.000	0.000	0.000
118	A	116	GLN	0	0.021	-0.003	24.070	0.007	0.007	0.000	0.000	0.000	0.000
119	A	117	ASP	-1	-0.897	-0.940	26.210	-0.207	-0.207	0.000	0.000	0.000	0.000
120	A	118	GLY	0	-0.041	-0.019	22.075	0.004	0.004	0.000	0.000	0.000	0.000
121	A	119	GLN	0	-0.052	-0.024	22.280	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	120	TRP	0	-0.004	-0.002	18.707	0.029	0.029	0.000	0.000	0.000	0.000
123	A	121	ARG	1	0.884	0.932	24.061	0.217	0.217	0.000	0.000	0.000	0.000
124	A	122	ILE	0	0.029	0.009	27.209	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	123	ALA	0	0.006	0.012	29.126	0.016	0.016	0.000	0.000	0.000	0.000
126	A	124	TYR	0	-0.098	-0.088	30.492	0.016	0.016	0.000	0.000	0.000	0.000
127	A	125	ARG	1	0.793	0.875	27.416	0.187	0.187	0.000	0.000	0.000	0.000
128	A	126	ARG	1	0.802	0.891	32.217	0.147	0.147	0.000	0.000	0.000	0.000
129	A	127	LEU	0	-0.011	-0.003	33.142	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	128	ARG	1	0.865	0.921	34.082	0.153	0.153	0.000	0.000	0.000	0.000
131	A	129	ASN	0	0.037	0.006	35.879	0.003	0.003	0.000	0.000	0.000	0.000
132	A	130	ASP	-1	-0.811	-0.896	36.083	-0.112	-0.112	0.000	0.000	0.000	0.000
133	A	131	ARG	1	0.811	0.905	38.851	0.092	0.092	0.000	0.000	0.000	0.000
134	A	132	LEU	0	0.032	0.015	42.102	0.000	0.000	0.000	0.000	0.000	0.000
135	A	133	VAL	0	0.009	-0.001	42.693	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	134	SER	0	-0.027	-0.020	44.234	0.000	0.000	0.000	0.000	0.000	0.000
137	A	135	ASP	-1	-0.873	-0.953	47.552	-0.059	-0.059	0.000	0.000	0.000	0.000
138	A	136	PRO	0	-0.033	-0.010	44.593	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	137	SER	0	-0.023	0.000	46.124	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	138	DVA	0	-0.007	-0.001	48.809	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	139	ALA	0	-0.010	0.005	45.839	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	140	VAL	0	0.027	-0.004	43.519	0.003	0.003	0.000	0.000	0.000	0.000
143	A	141	ASN	0	-0.060	-0.052	41.400	0.002	0.002	0.000	0.000	0.000	0.000
144	A	142	DVA	0	-0.012	-0.008	45.456	0.002	0.002	0.000	0.000	0.000	0.000
145	A	143	ALA	0	0.010	0.028	48.252	0.003	0.003	0.000	0.000	0.000	0.000
146	A	144	ASP	-1	-0.895	-0.944	48.338	-0.048	-0.048	0.000	0.000	0.000	0.000
147	A	145	ALA	0	0.060	0.018	50.304	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	146	ASP	-1	-0.861	-0.940	49.796	-0.047	-0.047	0.000	0.000	0.000	0.000
149	A	147	VAL	0	-0.053	-0.025	45.877	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	148	ALA	0	-0.004	0.001	48.021	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	149	ALA	0	0.018	0.000	50.146	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	150	VAL	0	-0.026	-0.011	45.326	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	151	VAL	0	0.022	0.003	45.127	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	152	GLY	0	0.007	0.013	47.109	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	153	HIS	0	-0.003	-0.008	48.998	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	154	LEU	0	-0.025	0.001	42.735	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	155	LEU	0	0.041	0.021	45.990	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	156	ALA	0	-0.041	-0.030	47.326	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	157	ALA	0	-0.001	-0.003	46.246	0.000	0.000	0.000	0.000	0.000	0.000
160	A	158	ALA	0	0.042	0.011	44.408	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	159	ARG	1	0.893	0.951	45.962	0.066	0.066	0.000	0.000	0.000	0.000
162	A	160	ARG	1	0.880	0.950	49.182	0.065	0.065	0.000	0.000	0.000	0.000
163	A	161	LEU	0	-0.019	-0.004	45.151	0.001	0.001	0.000	0.000	0.000	0.000
164	A	162	GLY	0	0.027	0.025	44.944	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	163	THR	0	-0.052	-0.026	44.823	0.004	0.004	0.000	0.000	0.000	0.000
166	A	164	GLN	0	-0.048	-0.023	44.873	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	165	MET	0	-0.038	-0.007	38.938	0.000	0.000	0.000	0.000	0.000	0.000
168	A	166	SER	0	0.002	-0.010	43.706	0.003	0.003	0.000	0.000	0.000	0.000
169	A	167	ASP	-1	-0.915	-0.942	40.828	-0.111	-0.111	0.000	0.000	0.000	0.000

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