FMO DATABASE

FMODB ID: 436KN

Calculation Name: 2CWO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CWO

Chain ID: A

ChEMBL ID:

UniProt ID: Q08545

Base Structure: X-ray

Registration Date: 2023-03-13

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	165
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1617998.90973
FMO2-HF: Nuclear repulsion	1549639.304106
FMO2-HF: Total energy	-68359.605623
FMO2-MP2: Total energy	-68556.088367

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:MET)

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

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.
0.13	1.84	-0.022	-0.793	-0.895	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.016

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	PHE	0	0.016	0.016	3.814	-0.590	1.120	-0.022	-0.793	-0.895	0.001
4	A	4	PHE	0	0.026	-0.011	6.205	0.246	0.246	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.003	0.006	9.963	-0.116	-0.116	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.897	0.950	12.895	0.655	0.655	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.793	-0.909	15.618	-0.156	-0.156	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.060	-0.009	18.568	0.015	0.015	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.864	-0.955	16.489	-0.371	-0.371	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.040	0.015	18.229	-0.027	-0.027	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.029	-0.002	19.706	0.003	0.003	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.923	0.996	21.756	0.190	0.190	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.059	0.011	19.805	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.025	-0.001	21.852	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.032	-0.005	23.950	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.851	0.941	21.382	0.281	0.281	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.003	0.009	23.361	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.921	-0.996	25.505	-0.099	-0.099	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.063	-0.038	28.696	0.008	0.008	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.045	0.042	25.309	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.006	-0.006	28.724	0.009	0.009	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.846	0.916	30.201	0.091	0.091	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.929	0.964	30.219	0.152	0.152	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.005	-0.003	29.281	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.852	0.925	32.560	0.090	0.090	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.921	-0.949	35.436	-0.077	-0.077	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.064	-0.002	32.557	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.032	-0.005	37.001	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.029	-0.018	39.287	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	30	ASN	0	-0.064	-0.042	40.260	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.045	0.040	37.012	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	GLN	0	0.007	0.005	38.078	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	GLN	0	0.032	0.003	33.321	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.026	0.005	33.427	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.831	-0.890	33.317	-0.135	-0.135	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.077	0.005	31.134	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.069	-0.022	29.461	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.852	-0.930	27.875	-0.171	-0.171	0.000	0.000	0.000	0.000
39	A	39	CYS	0	-0.071	-0.030	27.390	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.039	-0.013	24.427	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.844	-0.912	23.546	-0.257	-0.257	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.869	-0.943	22.472	-0.267	-0.267	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.047	-0.044	21.436	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.010	-0.003	18.534	0.010	0.010	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.895	-0.937	18.040	-0.412	-0.412	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.046	-0.019	17.417	-0.046	-0.046	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.025	-0.012	17.643	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.016	-0.009	13.648	-0.046	-0.046	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.028	-0.021	13.214	-0.082	-0.082	0.000	0.000	0.000	0.000
50	A	50	ASN	0	0.003	-0.012	14.011	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	51	HIS	0	0.027	0.029	7.705	0.152	0.152	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.047	-0.022	8.668	-0.082	-0.082	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.009	0.008	10.734	0.027	0.027	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.022	0.011	12.279	0.061	0.061	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.072	-0.034	7.740	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.042	-0.022	9.651	0.116	0.116	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.836	-0.925	10.801	0.012	0.012	0.000	0.000	0.000	0.000
58	A	58	HIS	0	-0.080	-0.030	11.235	0.078	0.078	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.857	0.929	7.025	0.252	0.252	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.897	-0.981	10.293	0.051	0.051	0.000	0.000	0.000	0.000
61	A	61	TRP	0	-0.043	-0.004	13.010	0.041	0.041	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.084	-0.055	11.420	0.042	0.042	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.945	-0.960	9.942	0.528	0.528	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.031	-0.007	14.235	-0.067	-0.067	0.000	0.000	0.000	0.000
65	A	77	ARG	1	1.014	0.998	21.589	0.062	0.062	0.000	0.000	0.000	0.000
66	A	78	ILE	0	0.096	0.043	19.655	0.008	0.008	0.000	0.000	0.000	0.000
67	A	79	GLY	0	0.026	0.016	20.179	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	80	GLU	-1	-0.927	-0.972	20.931	-0.074	-0.074	0.000	0.000	0.000	0.000
69	A	81	MET	0	-0.013	0.015	24.293	0.008	0.008	0.000	0.000	0.000	0.000
70	A	82	LEU	0	-0.022	0.002	19.630	0.002	0.002	0.000	0.000	0.000	0.000
71	A	83	LYS	1	0.942	0.969	23.282	0.082	0.082	0.000	0.000	0.000	0.000
72	A	84	GLU	-1	-0.937	-0.976	24.825	-0.084	-0.084	0.000	0.000	0.000	0.000
73	A	85	ILE	0	0.013	0.010	25.426	0.003	0.003	0.000	0.000	0.000	0.000
74	A	86	ARG	1	0.921	0.973	23.660	0.159	0.159	0.000	0.000	0.000	0.000
75	A	87	ALA	0	-0.051	-0.021	26.476	0.005	0.005	0.000	0.000	0.000	0.000
76	A	88	PHE	0	-0.014	-0.002	29.676	0.007	0.007	0.000	0.000	0.000	0.000
77	A	89	LEU	0	0.059	0.029	26.580	0.005	0.005	0.000	0.000	0.000	0.000
78	A	90	LYS	1	0.881	0.925	27.439	0.105	0.105	0.000	0.000	0.000	0.000
79	A	91	VAL	0	-0.058	-0.020	29.959	0.003	0.003	0.000	0.000	0.000	0.000
80	A	92	ARG	1	0.908	0.961	32.541	0.096	0.096	0.000	0.000	0.000	0.000
81	A	93	VAL	0	0.012	0.021	28.577	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	94	VAL	0	-0.035	-0.006	31.801	0.007	0.007	0.000	0.000	0.000	0.000
83	A	95	THR	0	0.015	-0.011	30.890	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	96	PRO	0	0.044	0.007	33.007	0.006	0.006	0.000	0.000	0.000	0.000
85	A	97	MET	0	-0.035	-0.028	33.242	0.004	0.004	0.000	0.000	0.000	0.000
86	A	98	HIS	0	-0.007	0.019	32.943	0.003	0.003	0.000	0.000	0.000	0.000
87	A	99	LYS	1	0.878	0.942	37.728	0.075	0.075	0.000	0.000	0.000	0.000
88	A	100	GLU	-1	-0.823	-0.912	41.324	-0.060	-0.060	0.000	0.000	0.000	0.000
89	A	101	THR	0	-0.048	0.018	44.662	0.003	0.003	0.000	0.000	0.000	0.000
90	A	102	ALA	0	0.005	-0.004	42.968	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	103	SER	0	0.010	-0.028	42.950	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	104	ASP	-1	-0.784	-0.915	43.673	-0.054	-0.054	0.000	0.000	0.000	0.000
93	A	105	THR	0	0.019	0.008	38.223	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	106	LEU	0	-0.047	-0.011	39.047	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	107	ASN	0	0.007	-0.023	39.741	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	108	ALA	0	0.017	0.040	38.166	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	109	PHE	0	-0.001	-0.018	32.037	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	110	LEU	0	-0.046	-0.011	35.752	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	111	GLU	-1	-0.946	-0.991	37.298	-0.069	-0.069	0.000	0.000	0.000	0.000
100	A	112	GLU	-1	-0.783	-0.868	32.790	-0.110	-0.110	0.000	0.000	0.000	0.000
101	A	113	TYR	0	0.016	0.005	31.308	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	114	CYS	0	-0.061	-0.030	33.589	0.000	0.000	0.000	0.000	0.000	0.000
103	A	115	ARG	1	0.851	0.925	31.437	0.112	0.112	0.000	0.000	0.000	0.000
104	A	116	ILE	0	-0.087	-0.033	28.479	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	117	THR	0	-0.049	-0.025	30.522	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	118	GLY	0	0.029	0.016	31.807	0.002	0.002	0.000	0.000	0.000	0.000
107	A	119	LEU	0	-0.037	-0.018	33.846	0.006	0.006	0.000	0.000	0.000	0.000
108	A	120	ALA	0	0.041	0.027	36.800	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	121	ARG	1	1.021	0.982	39.808	0.051	0.051	0.000	0.000	0.000	0.000
110	A	122	GLU	-1	-0.869	-0.918	41.764	-0.038	-0.038	0.000	0.000	0.000	0.000
111	A	123	ASP	-1	-0.904	-0.961	38.855	-0.043	-0.043	0.000	0.000	0.000	0.000
112	A	124	ALA	0	0.039	0.025	37.513	0.001	0.001	0.000	0.000	0.000	0.000
113	A	125	LEU	0	-0.027	-0.018	38.471	0.001	0.001	0.000	0.000	0.000	0.000
114	A	126	ARG	1	0.864	0.933	40.647	0.037	0.037	0.000	0.000	0.000	0.000
115	A	127	GLU	-1	-0.834	-0.903	33.850	-0.043	-0.043	0.000	0.000	0.000	0.000
116	A	128	LYS	1	0.803	0.916	34.940	0.027	0.027	0.000	0.000	0.000	0.000
117	A	129	MET	0	0.035	0.025	34.858	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	130	ARG	1	0.885	0.941	31.610	0.029	0.029	0.000	0.000	0.000	0.000
119	A	131	LYS	1	0.987	1.004	29.992	0.034	0.034	0.000	0.000	0.000	0.000
120	A	132	VAL	0	0.089	0.048	30.218	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	133	LYS	1	0.885	0.952	29.107	0.063	0.063	0.000	0.000	0.000	0.000
122	A	134	SER	0	-0.021	-0.022	26.418	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	135	VAL	0	-0.053	-0.012	26.562	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	136	VAL	0	0.021	0.008	27.311	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	137	LEU	0	-0.052	-0.026	27.318	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	138	PHE	0	0.009	-0.001	21.381	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	139	HIS	0	0.028	0.023	23.716	-0.019	-0.019	0.000	0.000	0.000	0.000
128	A	140	HIS	0	0.017	-0.037	25.248	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	141	SER	0	0.008	0.010	22.681	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	142	GLU	-1	-0.958	-0.979	18.909	-0.330	-0.330	0.000	0.000	0.000	0.000
131	A	143	LEU	0	-0.092	-0.042	22.146	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	144	LEU	0	-0.052	-0.030	25.052	0.000	0.000	0.000	0.000	0.000	0.000
133	A	145	LYS	1	0.931	0.976	19.715	0.326	0.326	0.000	0.000	0.000	0.000
134	A	146	PHE	0	0.041	0.024	22.328	0.001	0.001	0.000	0.000	0.000	0.000
135	A	147	GLU	-1	-0.949	-0.956	21.515	-0.152	-0.152	0.000	0.000	0.000	0.000
136	A	148	VAL	0	0.014	-0.015	23.420	0.012	0.012	0.000	0.000	0.000	0.000
137	A	149	THR	0	0.025	-0.008	25.732	0.002	0.002	0.000	0.000	0.000	0.000
138	A	150	GLU	-1	-0.845	-0.957	28.047	-0.067	-0.067	0.000	0.000	0.000	0.000
139	A	151	ASN	0	-0.060	-0.030	30.230	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	152	MET	0	-0.020	0.019	29.109	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	153	PHE	0	0.013	0.018	31.476	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	154	SER	0	0.057	0.019	35.795	0.002	0.002	0.000	0.000	0.000	0.000
143	A	155	TYR	0	-0.031	-0.023	38.781	0.006	0.006	0.000	0.000	0.000	0.000
144	A	156	THR	0	0.026	0.010	34.058	0.001	0.001	0.000	0.000	0.000	0.000
145	A	157	GLU	-1	-0.848	-0.957	36.263	-0.038	-0.038	0.000	0.000	0.000	0.000
146	A	158	LEU	0	0.009	0.028	38.310	0.002	0.002	0.000	0.000	0.000	0.000
147	A	159	LEU	0	0.005	-0.002	33.771	0.002	0.002	0.000	0.000	0.000	0.000
148	A	160	LYS	1	0.901	0.964	32.586	0.043	0.043	0.000	0.000	0.000	0.000
149	A	161	LEU	0	0.008	0.017	35.079	0.004	0.004	0.000	0.000	0.000	0.000
150	A	162	ASN	0	-0.018	-0.023	35.648	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	163	LEU	0	-0.003	-0.009	37.344	0.004	0.004	0.000	0.000	0.000	0.000
152	A	164	SER	0	-0.002	0.003	39.195	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	165	LEU	0	0.110	0.043	37.381	0.001	0.001	0.000	0.000	0.000	0.000
154	A	166	ARG	1	0.924	0.956	41.173	0.035	0.035	0.000	0.000	0.000	0.000
155	A	167	VAL	0	-0.019	-0.001	43.406	0.001	0.001	0.000	0.000	0.000	0.000
156	A	168	ILE	0	-0.010	-0.007	39.732	0.001	0.001	0.000	0.000	0.000	0.000
157	A	169	SER	0	0.017	-0.009	44.133	0.001	0.001	0.000	0.000	0.000	0.000
158	A	170	SER	0	0.046	0.016	46.014	0.001	0.001	0.000	0.000	0.000	0.000
159	A	171	GLN	0	-0.081	-0.040	47.876	0.002	0.002	0.000	0.000	0.000	0.000
160	A	172	ILE	0	-0.050	-0.010	43.987	0.001	0.001	0.000	0.000	0.000	0.000
161	A	173	LEU	0	-0.084	-0.041	44.418	0.000	0.000	0.000	0.000	0.000	0.000
162	A	174	GLY	0	0.015	0.020	48.641	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	175	MET	0	-0.021	0.022	45.446	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	176	ALA	0	-0.003	0.008	50.230	0.002	0.002	0.000	0.000	0.000	0.000
165	A	177	ILE	0	0.013	-0.009	46.034	-0.002	-0.002	0.000	0.000	0.000	0.000

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