FMO DATABASE

FMODB ID: YY172

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1616638.58731
FMO2-HF: Nuclear repulsion	1548275.458415
FMO2-HF: Total energy	-68363.128895
FMO2-MP2: Total energy	-68559.225042

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.
-0.373	1.075	-0.011	-0.626	-0.81	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 : 0.004 / q_NPA : -0.017

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	-0.014	0.004	3.866	-0.582	0.866	-0.011	-0.626	-0.810	0.001
4	A	4	PHE	0	0.037	0.003	6.302	0.381	0.381	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.002	0.015	10.096	-0.100	-0.100	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.909	0.926	13.162	0.694	0.694	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.875	-0.934	15.921	-0.299	-0.299	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.005	-0.003	18.666	0.018	0.018	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.880	-0.927	17.383	-0.441	-0.441	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.041	0.014	18.318	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.037	0.004	20.131	0.016	0.016	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.942	0.996	22.345	0.276	0.276	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.061	0.024	20.061	0.016	0.016	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.013	0.013	22.146	0.015	0.015	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.040	0.013	24.511	0.010	0.010	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.713	0.812	21.610	0.334	0.334	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.007	-0.012	23.980	0.012	0.012	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.955	-0.990	26.028	-0.142	-0.142	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.056	-0.043	29.435	0.010	0.010	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.028	0.022	25.994	0.011	0.011	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.044	-0.025	29.321	0.010	0.010	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.888	0.947	30.842	0.125	0.125	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.798	0.859	31.212	0.162	0.162	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.008	-0.015	29.604	0.006	0.006	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.767	0.877	32.978	0.120	0.120	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.937	-0.956	35.860	-0.094	-0.094	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.046	0.011	32.925	0.005	0.005	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.060	0.035	37.450	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.025	-0.022	39.634	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	ASN	0	-0.058	-0.053	41.033	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.037	0.039	37.723	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	GLN	0	0.047	0.025	38.492	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	GLN	0	0.043	0.009	34.042	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.005	0.015	33.617	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.812	-0.870	33.642	-0.142	-0.142	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.026	-0.007	31.653	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.029	-0.031	29.457	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.769	-0.853	28.064	-0.179	-0.179	0.000	0.000	0.000	0.000
39	A	39	CYS	0	-0.054	-0.030	27.746	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.044	-0.021	24.841	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.899	-0.947	23.617	-0.260	-0.260	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.806	-0.875	22.757	-0.290	-0.290	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.035	-0.034	22.627	-0.022	-0.022	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.019	0.009	18.835	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.823	-0.867	18.460	-0.445	-0.445	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.002	-0.001	18.126	-0.055	-0.055	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.028	-0.015	18.385	-0.023	-0.023	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.030	-0.027	14.406	-0.047	-0.047	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.009	-0.014	13.759	-0.109	-0.109	0.000	0.000	0.000	0.000
50	A	50	ASN	0	0.011	-0.007	14.710	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	51	HIS	0	0.018	0.016	8.439	0.120	0.120	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.007	0.008	9.177	-0.098	-0.098	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.023	0.002	11.224	-0.051	-0.051	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.024	0.014	13.501	0.019	0.019	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.044	-0.046	8.089	-0.044	-0.044	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.041	-0.010	9.815	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.899	-0.957	10.992	-0.195	-0.195	0.000	0.000	0.000	0.000
58	A	58	HIS	0	-0.064	-0.034	11.732	0.106	0.106	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.749	0.858	7.053	0.756	0.756	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.815	-0.922	10.272	-0.311	-0.311	0.000	0.000	0.000	0.000
61	A	61	TRP	0	-0.026	-0.005	13.138	0.071	0.071	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.071	-0.037	11.395	0.070	0.070	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.820	-0.877	10.397	0.133	0.133	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.040	-0.007	14.040	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	77	ARG	1	0.996	0.988	21.577	0.129	0.129	0.000	0.000	0.000	0.000
66	A	78	ILE	0	0.086	0.034	20.048	0.016	0.016	0.000	0.000	0.000	0.000
67	A	79	GLY	0	0.046	0.031	21.005	0.004	0.004	0.000	0.000	0.000	0.000
68	A	80	GLU	-1	-0.830	-0.906	21.584	-0.115	-0.115	0.000	0.000	0.000	0.000
69	A	81	MET	0	-0.015	0.006	25.154	0.012	0.012	0.000	0.000	0.000	0.000
70	A	82	LEU	0	0.019	0.017	20.201	0.010	0.010	0.000	0.000	0.000	0.000
71	A	83	LYS	1	0.802	0.892	24.271	0.126	0.126	0.000	0.000	0.000	0.000
72	A	84	GLU	-1	-0.815	-0.901	25.575	-0.104	-0.104	0.000	0.000	0.000	0.000
73	A	85	ILE	0	0.008	-0.003	25.688	0.007	0.007	0.000	0.000	0.000	0.000
74	A	86	ARG	1	0.741	0.849	24.447	0.155	0.155	0.000	0.000	0.000	0.000
75	A	87	ALA	0	-0.027	-0.023	27.099	0.009	0.009	0.000	0.000	0.000	0.000
76	A	88	PHE	0	0.016	0.008	30.246	0.009	0.009	0.000	0.000	0.000	0.000
77	A	89	LEU	0	0.042	0.025	27.122	0.007	0.007	0.000	0.000	0.000	0.000
78	A	90	LYS	1	0.818	0.904	28.366	0.108	0.108	0.000	0.000	0.000	0.000
79	A	91	VAL	0	-0.036	-0.013	30.747	0.007	0.007	0.000	0.000	0.000	0.000
80	A	92	ARG	1	0.802	0.883	33.087	0.101	0.101	0.000	0.000	0.000	0.000
81	A	93	VAL	0	0.044	0.038	28.573	0.002	0.002	0.000	0.000	0.000	0.000
82	A	94	VAL	0	-0.042	-0.014	31.885	0.007	0.007	0.000	0.000	0.000	0.000
83	A	95	THR	0	0.018	-0.014	31.127	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	96	PRO	0	0.034	0.004	33.524	0.005	0.005	0.000	0.000	0.000	0.000
85	A	97	MET	0	-0.018	-0.009	33.733	0.004	0.004	0.000	0.000	0.000	0.000
86	A	98	HIS	0	0.002	0.021	33.330	0.003	0.003	0.000	0.000	0.000	0.000
87	A	99	LYS	1	0.867	0.933	38.123	0.060	0.060	0.000	0.000	0.000	0.000
88	A	100	GLU	-1	-0.839	-0.911	41.908	-0.055	-0.055	0.000	0.000	0.000	0.000
89	A	101	THR	0	-0.015	0.001	45.122	0.002	0.002	0.000	0.000	0.000	0.000
90	A	102	ALA	0	0.006	0.015	43.094	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	103	SER	0	0.009	-0.040	43.261	0.000	0.000	0.000	0.000	0.000	0.000
92	A	104	ASP	-1	-0.807	-0.898	44.002	-0.042	-0.042	0.000	0.000	0.000	0.000
93	A	105	THR	0	-0.026	-0.021	38.591	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	106	LEU	0	-0.034	-0.017	39.332	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	107	ASN	0	0.001	-0.006	40.070	0.001	0.001	0.000	0.000	0.000	0.000
96	A	108	ALA	0	0.045	0.038	38.576	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	109	PHE	0	-0.011	-0.014	32.278	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	110	LEU	0	-0.030	-0.013	35.767	0.000	0.000	0.000	0.000	0.000	0.000
99	A	111	GLU	-1	-0.849	-0.921	37.603	-0.043	-0.043	0.000	0.000	0.000	0.000
100	A	112	GLU	-1	-0.765	-0.826	32.321	-0.081	-0.081	0.000	0.000	0.000	0.000
101	A	113	TYR	0	0.032	0.003	31.038	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	114	CYS	0	-0.071	-0.023	33.643	0.002	0.002	0.000	0.000	0.000	0.000
103	A	115	ARG	1	0.812	0.877	32.142	0.076	0.076	0.000	0.000	0.000	0.000
104	A	116	ILE	0	-0.057	-0.022	28.505	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	117	THR	0	-0.044	-0.040	30.023	0.002	0.002	0.000	0.000	0.000	0.000
106	A	118	GLY	0	0.012	0.018	31.789	0.004	0.004	0.000	0.000	0.000	0.000
107	A	119	LEU	0	-0.025	-0.008	33.890	0.004	0.004	0.000	0.000	0.000	0.000
108	A	120	ALA	0	0.067	0.042	36.919	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	121	ARG	1	0.906	0.899	40.208	0.035	0.035	0.000	0.000	0.000	0.000
110	A	122	GLU	-1	-0.796	-0.867	41.972	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	123	ASP	-1	-0.818	-0.908	39.081	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	124	ALA	0	0.031	0.012	37.552	0.001	0.001	0.000	0.000	0.000	0.000
113	A	125	LEU	0	-0.015	-0.013	38.523	0.000	0.000	0.000	0.000	0.000	0.000
114	A	126	ARG	1	0.739	0.858	40.546	0.010	0.010	0.000	0.000	0.000	0.000
115	A	127	GLU	-1	-0.738	-0.836	33.489	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	128	LYS	1	0.816	0.898	34.856	0.002	0.002	0.000	0.000	0.000	0.000
117	A	129	MET	0	0.062	0.038	34.932	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	130	ARG	1	0.844	0.914	31.870	0.012	0.012	0.000	0.000	0.000	0.000
119	A	131	LYS	1	0.859	0.929	30.203	0.001	0.001	0.000	0.000	0.000	0.000
120	A	132	VAL	0	0.018	0.016	30.422	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	133	LYS	1	0.845	0.904	29.352	0.043	0.043	0.000	0.000	0.000	0.000
122	A	134	SER	0	-0.045	-0.034	26.723	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	135	VAL	0	0.026	0.015	26.758	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	136	VAL	0	-0.004	0.006	27.311	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	137	LEU	0	-0.016	-0.009	27.819	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	138	PHE	0	-0.018	0.005	22.968	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	139	HIS	0	0.023	0.018	23.670	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	140	HIS	0	-0.034	-0.049	25.443	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	141	SER	0	-0.013	-0.016	22.986	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	142	GLU	-1	-0.859	-0.917	19.354	-0.276	-0.276	0.000	0.000	0.000	0.000
131	A	143	LEU	0	-0.046	-0.016	22.173	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	144	LEU	0	-0.030	-0.027	25.245	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	145	LYS	1	0.819	0.909	19.667	0.261	0.261	0.000	0.000	0.000	0.000
134	A	146	PHE	0	0.045	0.021	22.493	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	147	GLU	-1	-0.820	-0.880	22.161	-0.132	-0.132	0.000	0.000	0.000	0.000
136	A	148	VAL	0	0.026	-0.001	23.913	0.009	0.009	0.000	0.000	0.000	0.000
137	A	149	THR	0	0.016	-0.012	26.352	0.002	0.002	0.000	0.000	0.000	0.000
138	A	150	GLU	-1	-0.808	-0.916	28.837	-0.055	-0.055	0.000	0.000	0.000	0.000
139	A	151	ASN	0	0.009	0.005	30.688	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	152	MET	0	0.009	0.051	29.305	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	153	PHE	0	0.024	0.021	31.925	0.000	0.000	0.000	0.000	0.000	0.000
142	A	154	SER	0	0.059	0.035	36.578	0.002	0.002	0.000	0.000	0.000	0.000
143	A	155	TYR	0	-0.027	-0.040	39.794	0.005	0.005	0.000	0.000	0.000	0.000
144	A	156	THR	0	-0.004	-0.020	34.779	0.001	0.001	0.000	0.000	0.000	0.000
145	A	157	GLU	-1	-0.776	-0.895	36.279	-0.037	-0.037	0.000	0.000	0.000	0.000
146	A	158	LEU	0	0.013	0.019	38.452	0.003	0.003	0.000	0.000	0.000	0.000
147	A	159	LEU	0	0.011	0.011	34.069	0.003	0.003	0.000	0.000	0.000	0.000
148	A	160	LYS	1	0.842	0.908	33.227	0.041	0.041	0.000	0.000	0.000	0.000
149	A	161	LEU	0	0.035	0.042	35.449	0.005	0.005	0.000	0.000	0.000	0.000
150	A	162	ASN	0	-0.006	-0.009	36.377	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	163	LEU	0	0.016	0.009	37.752	0.004	0.004	0.000	0.000	0.000	0.000
152	A	164	SER	0	0.031	0.019	39.272	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	165	LEU	0	0.057	0.034	37.709	0.000	0.000	0.000	0.000	0.000	0.000
154	A	166	ARG	1	0.888	0.947	41.442	0.014	0.014	0.000	0.000	0.000	0.000
155	A	167	VAL	0	-0.011	0.022	44.177	0.000	0.000	0.000	0.000	0.000	0.000
156	A	168	ILE	0	-0.005	-0.006	39.984	0.000	0.000	0.000	0.000	0.000	0.000
157	A	169	SER	0	0.028	-0.027	44.423	0.000	0.000	0.000	0.000	0.000	0.000
158	A	170	SER	0	-0.034	-0.026	46.268	0.000	0.000	0.000	0.000	0.000	0.000
159	A	171	GLN	0	-0.031	-0.029	48.423	0.001	0.001	0.000	0.000	0.000	0.000
160	A	172	ILE	0	-0.054	-0.022	44.451	0.001	0.001	0.000	0.000	0.000	0.000
161	A	173	LEU	0	-0.051	-0.026	44.468	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	174	GLY	0	0.023	0.027	48.928	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	175	MET	0	-0.036	0.042	45.478	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	176	ALA	0	0.030	0.027	50.504	0.002	0.002	0.000	0.000	0.000	0.000
165	A	177	ILE	0	-0.035	-0.030	46.636	-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)