FMO DATABASE

FMODB ID: 8JZRY

Calculation Name: 2CWO-A-Xray310

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	168
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1629293.43541
FMO2-HF: Nuclear repulsion	1560611.650274
FMO2-HF: Total energy	-68681.785136
FMO2-MP2: Total energy	-68879.237448

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:0:ACE )

Summations of interaction energy for fragment #1(A:0:ACE )

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.
0.933	2.066	-0.006	-0.578	-0.549	-0.001

Interaction energy analysis for fragmet #1(A:0:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.004

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	2	LYS	1	0.893	0.979	3.849	0.740	1.873	-0.006	-0.578	-0.549	-0.001
4	A	3	PHE	0	0.017	0.018	5.509	0.451	0.451	0.000	0.000	0.000	0.000
5	A	4	PHE	0	0.030	-0.010	7.693	-0.072	-0.072	0.000	0.000	0.000	0.000
6	A	5	LEU	0	-0.003	0.006	11.290	0.027	0.027	0.000	0.000	0.000	0.000
7	A	6	LYS	1	0.896	0.949	14.155	0.036	0.036	0.000	0.000	0.000	0.000
8	A	7	ASP	-1	-0.794	-0.910	16.478	0.039	0.039	0.000	0.000	0.000	0.000
9	A	8	GLY	0	-0.059	-0.008	19.594	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	9	GLU	-1	-0.866	-0.956	17.852	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	10	THR	0	0.040	0.013	20.931	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	11	SER	0	0.031	-0.001	22.141	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	12	ARG	1	0.925	0.998	23.265	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	13	ALA	0	0.059	0.011	22.301	0.001	0.001	0.000	0.000	0.000	0.000
15	A	14	LEU	0	-0.028	-0.003	24.462	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	15	SER	0	0.031	-0.005	27.056	0.001	0.001	0.000	0.000	0.000	0.000
17	A	16	ARG	1	0.856	0.944	23.841	0.032	0.032	0.000	0.000	0.000	0.000
18	A	17	SER	0	0.003	0.008	26.935	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	18	GLU	-1	-0.922	-0.996	28.956	-0.027	-0.027	0.000	0.000	0.000	0.000
20	A	19	SER	0	-0.062	-0.038	31.981	0.001	0.001	0.000	0.000	0.000	0.000
21	A	20	LEU	0	0.047	0.043	29.285	0.001	0.001	0.000	0.000	0.000	0.000
22	A	21	LEU	0	0.005	-0.006	32.456	0.001	0.001	0.000	0.000	0.000	0.000
23	A	22	ARG	1	0.845	0.916	34.409	0.022	0.022	0.000	0.000	0.000	0.000
24	A	23	ARG	1	0.929	0.964	33.101	0.023	0.023	0.000	0.000	0.000	0.000
25	A	24	VAL	0	-0.007	-0.004	33.821	0.000	0.000	0.000	0.000	0.000	0.000
26	A	25	LYS	1	0.852	0.925	36.889	0.031	0.031	0.000	0.000	0.000	0.000
27	A	26	GLU	-1	-0.922	-0.950	39.974	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	27	LEU	0	-0.058	0.005	36.867	0.001	0.001	0.000	0.000	0.000	0.000
29	A	28	GLY	0	0.045	0.002	41.406	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	29	THR	0	-0.011	-0.015	43.876	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	30	ASN	0	-0.067	-0.041	44.731	0.001	0.001	0.000	0.000	0.000	0.000
32	A	31	SER	0	0.015	0.027	41.058	0.001	0.001	0.000	0.000	0.000	0.000
33	A	32	GLN	0	0.004	0.001	41.342	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	33	GLN	0	0.034	0.005	37.666	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	34	SER	0	0.026	0.005	37.028	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	35	GLU	-1	-0.830	-0.890	36.285	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	36	ILE	0	0.076	0.004	35.469	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	37	SER	0	-0.067	-0.020	33.305	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	38	GLU	-1	-0.854	-0.931	31.140	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	39	CYS	0	-0.070	-0.030	30.565	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	40	VAL	0	-0.039	-0.013	28.678	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	41	ASP	-1	-0.841	-0.911	26.971	-0.042	-0.042	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.871	-0.944	25.840	-0.036	-0.036	0.000	0.000	0.000	0.000
44	A	43	PHE	0	-0.045	-0.044	25.832	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	44	ASN	0	0.007	-0.003	22.717	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	45	GLU	-1	-0.893	-0.937	21.313	-0.048	-0.048	0.000	0.000	0.000	0.000
47	A	46	LEU	0	-0.048	-0.019	20.985	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	47	ALA	0	-0.023	-0.011	22.032	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	48	SER	0	-0.017	-0.010	17.482	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	49	PHE	0	-0.028	-0.020	17.530	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	50	ASN	0	0.003	-0.013	17.914	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	51	HIS	0	0.026	0.028	14.578	0.020	0.020	0.000	0.000	0.000	0.000
53	A	52	LEU	0	-0.044	-0.021	12.047	-0.038	-0.038	0.000	0.000	0.000	0.000
54	A	53	LEU	0	0.003	0.006	14.996	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	54	VAL	0	0.019	0.008	17.563	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	55	THR	0	-0.071	-0.033	13.374	-0.029	-0.029	0.000	0.000	0.000	0.000
57	A	56	VAL	0	-0.042	-0.022	12.973	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	57	GLU	-1	-0.837	-0.926	14.626	-0.106	-0.106	0.000	0.000	0.000	0.000
59	A	58	HIS	0	-0.079	-0.029	16.725	0.008	0.008	0.000	0.000	0.000	0.000
60	A	59	ARG	1	0.856	0.929	10.952	0.235	0.235	0.000	0.000	0.000	0.000
61	A	60	GLU	-1	-0.897	-0.982	14.785	-0.075	-0.075	0.000	0.000	0.000	0.000
62	A	61	TRP	0	-0.043	-0.004	16.709	0.012	0.012	0.000	0.000	0.000	0.000
63	A	62	MET	0	-0.080	-0.053	16.024	0.003	0.003	0.000	0.000	0.000	0.000
64	A	63	GLU	-1	-0.944	-0.961	13.158	-0.160	-0.160	0.000	0.000	0.000	0.000
65	A	64	GLN	0	0.002	-0.008	17.788	0.020	0.020	0.000	0.000	0.000	0.000
66	A	65	NME	0	-0.038	0.000	21.578	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	76	ACE	0	0.069	0.025	25.088	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	77	ARG	1	0.940	0.955	25.876	0.054	0.054	0.000	0.000	0.000	0.000
69	A	78	ILE	0	0.102	0.059	23.336	0.004	0.004	0.000	0.000	0.000	0.000
70	A	79	GLY	0	0.016	0.012	25.532	0.002	0.002	0.000	0.000	0.000	0.000
71	A	80	GLU	-1	-0.920	-0.965	26.395	-0.066	-0.066	0.000	0.000	0.000	0.000
72	A	81	MET	0	-0.012	0.015	29.390	0.004	0.004	0.000	0.000	0.000	0.000
73	A	82	LEU	0	-0.023	0.001	24.574	0.002	0.002	0.000	0.000	0.000	0.000
74	A	83	LYS	1	0.945	0.971	28.868	0.073	0.073	0.000	0.000	0.000	0.000
75	A	84	GLU	-1	-0.937	-0.976	30.848	-0.040	-0.040	0.000	0.000	0.000	0.000
76	A	85	ILE	0	0.012	0.009	30.066	0.002	0.002	0.000	0.000	0.000	0.000
77	A	86	ARG	1	0.919	0.972	29.685	0.076	0.076	0.000	0.000	0.000	0.000
78	A	87	ALA	0	-0.050	-0.020	32.226	0.002	0.002	0.000	0.000	0.000	0.000
79	A	88	PHE	0	-0.011	-0.001	35.720	0.002	0.002	0.000	0.000	0.000	0.000
80	A	89	LEU	0	0.056	0.026	31.517	0.002	0.002	0.000	0.000	0.000	0.000
81	A	90	LYS	1	0.880	0.925	34.224	0.062	0.062	0.000	0.000	0.000	0.000
82	A	91	VAL	0	-0.056	-0.018	35.827	0.001	0.001	0.000	0.000	0.000	0.000
83	A	92	ARG	1	0.906	0.959	37.957	0.033	0.033	0.000	0.000	0.000	0.000
84	A	93	VAL	0	0.011	0.020	33.876	0.002	0.002	0.000	0.000	0.000	0.000
85	A	94	VAL	0	-0.037	-0.007	37.035	0.000	0.000	0.000	0.000	0.000	0.000
86	A	95	THR	0	0.015	-0.013	36.441	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	96	PRO	0	0.044	0.007	38.088	0.002	0.002	0.000	0.000	0.000	0.000
88	A	97	MET	0	-0.034	-0.025	39.011	0.001	0.001	0.000	0.000	0.000	0.000
89	A	98	HIS	0	-0.008	0.019	38.867	0.000	0.000	0.000	0.000	0.000	0.000
90	A	99	LYS	1	0.882	0.944	43.537	0.030	0.030	0.000	0.000	0.000	0.000
91	A	100	GLU	-1	-0.830	-0.918	47.210	-0.026	-0.026	0.000	0.000	0.000	0.000
92	A	101	THR	0	-0.049	0.017	50.625	0.000	0.000	0.000	0.000	0.000	0.000
93	A	102	ALA	0	-0.002	-0.007	49.564	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	103	SER	0	0.011	-0.027	49.456	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	104	ASP	-1	-0.775	-0.910	49.586	-0.026	-0.026	0.000	0.000	0.000	0.000
96	A	105	THR	0	0.004	0.000	44.556	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	106	LEU	0	-0.036	-0.007	45.281	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	107	ASN	0	0.031	-0.010	45.951	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	108	ALA	0	0.006	0.034	43.877	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	109	PHE	0	-0.009	-0.022	38.497	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	110	LEU	0	-0.036	-0.006	41.751	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	111	GLU	-1	-0.941	-0.988	43.030	-0.030	-0.030	0.000	0.000	0.000	0.000
103	A	112	GLU	-1	-0.784	-0.869	38.211	-0.040	-0.040	0.000	0.000	0.000	0.000
104	A	113	TYR	0	0.010	0.001	37.523	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	114	CYS	0	-0.059	-0.026	39.051	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	115	ARG	1	0.850	0.924	35.889	0.040	0.040	0.000	0.000	0.000	0.000
107	A	116	ILE	0	-0.093	-0.036	33.759	0.000	0.000	0.000	0.000	0.000	0.000
108	A	117	THR	0	-0.052	-0.027	35.372	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	118	GLY	0	0.026	0.015	36.934	0.000	0.000	0.000	0.000	0.000	0.000
110	A	119	LEU	0	-0.042	-0.021	39.265	0.002	0.002	0.000	0.000	0.000	0.000
111	A	120	ALA	0	0.039	0.025	41.807	0.002	0.002	0.000	0.000	0.000	0.000
112	A	121	ARG	1	1.009	0.979	45.198	0.027	0.027	0.000	0.000	0.000	0.000
113	A	122	GLU	-1	-0.863	-0.914	47.356	-0.030	-0.030	0.000	0.000	0.000	0.000
114	A	123	ASP	-1	-0.912	-0.966	44.394	-0.035	-0.035	0.000	0.000	0.000	0.000
115	A	124	ALA	0	0.027	0.019	43.472	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	125	LEU	0	-0.007	-0.006	44.424	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	126	ARG	1	0.862	0.933	46.880	0.033	0.033	0.000	0.000	0.000	0.000
118	A	127	GLU	-1	-0.841	-0.909	40.222	-0.053	-0.053	0.000	0.000	0.000	0.000
119	A	128	LYS	1	0.805	0.917	41.991	0.048	0.048	0.000	0.000	0.000	0.000
120	A	129	MET	0	0.034	0.026	41.749	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	130	ARG	1	0.885	0.941	39.132	0.054	0.054	0.000	0.000	0.000	0.000
122	A	131	LYS	1	0.981	0.999	36.941	0.054	0.054	0.000	0.000	0.000	0.000
123	A	132	VAL	0	0.091	0.051	36.952	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	133	LYS	1	0.885	0.953	36.279	0.062	0.062	0.000	0.000	0.000	0.000
125	A	134	SER	0	-0.024	-0.024	33.451	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	135	VAL	0	-0.051	-0.011	33.178	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	136	VAL	0	0.021	0.009	33.413	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	137	LEU	0	-0.051	-0.027	33.844	0.000	0.000	0.000	0.000	0.000	0.000
129	A	138	PHE	0	0.008	-0.001	28.287	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	139	HIS	0	0.025	0.023	29.567	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	140	HIS	0	0.021	-0.036	30.503	0.000	0.000	0.000	0.000	0.000	0.000
132	A	141	SER	0	0.005	0.009	28.666	0.001	0.001	0.000	0.000	0.000	0.000
133	A	142	GLU	-1	-0.963	-0.980	23.824	-0.109	-0.109	0.000	0.000	0.000	0.000
134	A	143	LEU	0	-0.093	-0.042	26.890	0.002	0.002	0.000	0.000	0.000	0.000
135	A	144	LEU	0	-0.048	-0.029	29.617	0.005	0.005	0.000	0.000	0.000	0.000
136	A	145	LYS	1	0.927	0.974	23.620	0.075	0.075	0.000	0.000	0.000	0.000
137	A	146	PHE	0	0.038	0.022	27.057	0.000	0.000	0.000	0.000	0.000	0.000
138	A	147	GLU	-1	-0.948	-0.956	28.105	-0.094	-0.094	0.000	0.000	0.000	0.000
139	A	148	VAL	0	0.014	-0.015	29.627	0.005	0.005	0.000	0.000	0.000	0.000
140	A	149	THR	0	0.026	-0.009	32.600	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	150	GLU	-1	-0.845	-0.957	34.880	-0.060	-0.060	0.000	0.000	0.000	0.000
142	A	151	ASN	0	-0.057	-0.028	37.272	0.001	0.001	0.000	0.000	0.000	0.000
143	A	152	MET	0	-0.027	0.017	35.252	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	153	PHE	0	0.015	0.019	37.930	0.002	0.002	0.000	0.000	0.000	0.000
145	A	154	SER	0	0.057	0.018	42.328	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	155	TYR	0	-0.030	-0.021	45.456	0.000	0.000	0.000	0.000	0.000	0.000
147	A	156	THR	0	0.022	0.009	41.241	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	157	GLU	-1	-0.849	-0.958	43.491	-0.047	-0.047	0.000	0.000	0.000	0.000
149	A	158	LEU	0	0.014	0.031	45.673	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	159	LEU	0	0.005	-0.001	40.549	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	160	LYS	1	0.896	0.961	40.141	0.050	0.050	0.000	0.000	0.000	0.000
152	A	161	LEU	0	0.010	0.018	42.482	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	162	ASN	0	-0.021	-0.024	42.982	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	163	LEU	0	-0.006	-0.012	44.758	0.001	0.001	0.000	0.000	0.000	0.000
155	A	164	SER	0	-0.008	-0.002	46.270	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	165	LEU	0	0.108	0.042	43.918	0.001	0.001	0.000	0.000	0.000	0.000
157	A	166	ARG	1	0.954	0.973	47.880	0.032	0.032	0.000	0.000	0.000	0.000
158	A	167	VAL	0	-0.029	-0.004	50.414	0.001	0.001	0.000	0.000	0.000	0.000
159	A	168	ILE	0	-0.021	-0.015	46.853	0.001	0.001	0.000	0.000	0.000	0.000
160	A	169	SER	0	0.034	-0.001	51.141	0.001	0.001	0.000	0.000	0.000	0.000
161	A	170	SER	0	0.058	0.024	52.754	0.001	0.001	0.000	0.000	0.000	0.000
162	A	171	GLN	0	-0.093	-0.047	55.031	0.001	0.001	0.000	0.000	0.000	0.000
163	A	172	ILE	0	-0.063	-0.017	51.249	0.000	0.000	0.000	0.000	0.000	0.000
164	A	173	LEU	0	-0.095	-0.046	51.244	0.000	0.000	0.000	0.000	0.000	0.000
165	A	174	GLY	0	0.010	0.017	55.572	0.000	0.000	0.000	0.000	0.000	0.000
166	A	175	MET	0	-0.021	0.022	51.686	0.000	0.000	0.000	0.000	0.000	0.000
167	A	176	ALA	0	-0.046	-0.019	56.731	0.000	0.000	0.000	0.000	0.000	0.000
168	A	177	ILE	-1	-0.883	-0.957	52.717	-0.029	-0.029	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE )