FMO DATABASE

FMODB ID: 53YQZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1616033.709888
FMO2-HF: Nuclear repulsion	1547671.733378
FMO2-HF: Total energy	-68361.97651
FMO2-MP2: Total energy	-68558.251934

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.
-0.086	1.663	-0.023	-0.806	-0.92	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 : -0.007 / q_NPA : -0.021

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	0.003	0.008	3.814	-0.373	1.376	-0.023	-0.806	-0.920	0.001
4	A	4	PHE	0	0.030	0.000	6.216	0.197	0.197	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.011	0.003	9.974	-0.086	-0.086	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.896	0.922	12.905	0.652	0.652	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.857	-0.930	15.627	-0.201	-0.201	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.015	0.008	18.578	0.015	0.015	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.893	-0.956	17.032	-0.408	-0.408	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.058	0.024	18.403	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.034	0.005	19.948	0.006	0.006	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.933	0.991	22.226	0.222	0.222	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.067	0.022	20.168	0.008	0.008	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.034	0.010	22.184	0.007	0.007	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.030	-0.002	24.224	0.008	0.008	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.745	0.834	21.255	0.316	0.316	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.006	-0.007	23.810	0.009	0.009	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.948	-0.995	25.873	-0.122	-0.122	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.082	-0.042	29.016	0.010	0.010	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.056	0.041	25.897	0.007	0.007	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.021	-0.019	29.251	0.010	0.010	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.864	0.928	30.784	0.107	0.107	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.827	0.893	30.927	0.161	0.161	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.001	-0.008	29.770	0.004	0.004	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.744	0.868	33.133	0.110	0.110	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.926	-0.953	36.009	-0.087	-0.087	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.061	-0.003	33.123	0.003	0.003	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.015	-0.014	37.561	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.031	-0.016	39.825	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	ASN	0	-0.050	-0.036	40.788	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.039	0.034	37.674	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	GLN	0	0.011	0.000	38.634	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	GLN	0	0.043	0.011	34.297	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.021	0.005	33.936	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.794	-0.858	33.837	-0.143	-0.143	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.078	0.010	31.769	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.062	-0.018	29.970	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.801	-0.889	28.395	-0.178	-0.178	0.000	0.000	0.000	0.000
39	A	39	CYS	0	-0.062	-0.034	27.939	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.050	-0.018	24.904	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.859	-0.916	24.052	-0.267	-0.267	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.829	-0.885	23.021	-0.281	-0.281	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.036	-0.042	22.461	-0.024	-0.024	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.012	-0.008	18.910	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.817	-0.890	18.606	-0.424	-0.424	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.021	-0.005	17.949	-0.051	-0.051	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.028	-0.015	18.279	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.017	-0.014	14.218	-0.050	-0.050	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.001	-0.006	13.792	-0.086	-0.086	0.000	0.000	0.000	0.000
50	A	50	ASN	0	0.003	-0.013	14.315	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	51	HIS	0	0.024	0.026	8.369	0.131	0.131	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.034	-0.010	9.031	-0.109	-0.109	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.009	0.003	11.002	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.014	0.004	12.754	0.046	0.046	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.041	-0.030	7.947	-0.038	-0.038	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.050	-0.023	9.771	0.066	0.066	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.858	-0.929	10.805	-0.099	-0.099	0.000	0.000	0.000	0.000
58	A	58	HIS	0	-0.060	-0.025	11.476	0.097	0.097	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.735	0.856	7.132	0.391	0.391	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.822	-0.939	10.307	-0.109	-0.109	0.000	0.000	0.000	0.000
61	A	61	TRP	0	-0.036	-0.006	13.050	0.061	0.061	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.079	-0.050	11.462	0.059	0.059	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.848	-0.888	10.305	0.346	0.346	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.022	-0.001	14.300	-0.054	-0.054	0.000	0.000	0.000	0.000
65	A	77	ARG	1	0.989	0.979	21.808	0.098	0.098	0.000	0.000	0.000	0.000
66	A	78	ILE	0	0.117	0.059	19.775	0.012	0.012	0.000	0.000	0.000	0.000
67	A	79	GLY	0	0.060	0.035	20.711	0.004	0.004	0.000	0.000	0.000	0.000
68	A	80	GLU	-1	-0.837	-0.911	21.479	-0.105	-0.105	0.000	0.000	0.000	0.000
69	A	81	MET	0	-0.032	0.000	24.839	0.013	0.013	0.000	0.000	0.000	0.000
70	A	82	LEU	0	0.004	0.010	20.077	0.005	0.005	0.000	0.000	0.000	0.000
71	A	83	LYS	1	0.796	0.893	24.122	0.116	0.116	0.000	0.000	0.000	0.000
72	A	84	GLU	-1	-0.823	-0.913	25.358	-0.100	-0.100	0.000	0.000	0.000	0.000
73	A	85	ILE	0	0.045	0.019	25.829	0.005	0.005	0.000	0.000	0.000	0.000
74	A	86	ARG	1	0.736	0.845	24.344	0.170	0.170	0.000	0.000	0.000	0.000
75	A	87	ALA	0	-0.033	-0.014	27.012	0.007	0.007	0.000	0.000	0.000	0.000
76	A	88	PHE	0	0.000	-0.007	30.199	0.008	0.008	0.000	0.000	0.000	0.000
77	A	89	LEU	0	0.064	0.037	27.144	0.006	0.006	0.000	0.000	0.000	0.000
78	A	90	LYS	1	0.844	0.913	28.424	0.118	0.118	0.000	0.000	0.000	0.000
79	A	91	VAL	0	-0.035	-0.018	30.464	0.005	0.005	0.000	0.000	0.000	0.000
80	A	92	ARG	1	0.905	0.957	33.052	0.103	0.103	0.000	0.000	0.000	0.000
81	A	93	VAL	0	0.008	0.021	28.949	0.000	0.000	0.000	0.000	0.000	0.000
82	A	94	VAL	0	-0.040	-0.012	32.290	0.006	0.006	0.000	0.000	0.000	0.000
83	A	95	THR	0	0.016	-0.012	31.100	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	96	PRO	0	0.038	0.007	33.478	0.006	0.006	0.000	0.000	0.000	0.000
85	A	97	MET	0	-0.021	-0.016	33.534	0.004	0.004	0.000	0.000	0.000	0.000
86	A	98	HIS	0	-0.011	0.008	33.351	0.003	0.003	0.000	0.000	0.000	0.000
87	A	99	LYS	1	0.869	0.937	38.135	0.076	0.076	0.000	0.000	0.000	0.000
88	A	100	GLU	-1	-0.842	-0.916	41.720	-0.061	-0.061	0.000	0.000	0.000	0.000
89	A	101	THR	0	-0.034	0.001	45.070	0.003	0.003	0.000	0.000	0.000	0.000
90	A	102	ALA	0	0.019	0.023	43.318	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	103	SER	0	0.022	-0.031	43.282	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	104	ASP	-1	-0.810	-0.910	44.191	-0.053	-0.053	0.000	0.000	0.000	0.000
93	A	105	THR	0	-0.011	-0.024	38.688	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	106	LEU	0	-0.059	-0.015	39.371	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	107	ASN	0	0.046	-0.001	40.025	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	108	ALA	0	0.004	0.031	38.644	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	109	PHE	0	0.001	-0.020	32.206	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	110	LEU	0	-0.032	-0.004	36.012	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	111	GLU	-1	-0.867	-0.947	37.527	-0.060	-0.060	0.000	0.000	0.000	0.000
100	A	112	GLU	-1	-0.760	-0.840	32.881	-0.105	-0.105	0.000	0.000	0.000	0.000
101	A	113	TYR	0	0.032	0.010	31.527	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	114	CYS	0	-0.061	-0.011	33.777	0.001	0.001	0.000	0.000	0.000	0.000
103	A	115	ARG	1	0.814	0.900	31.982	0.103	0.103	0.000	0.000	0.000	0.000
104	A	116	ILE	0	-0.069	-0.025	28.539	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	117	THR	0	-0.053	-0.056	30.319	0.000	0.000	0.000	0.000	0.000	0.000
106	A	118	GLY	0	0.022	0.019	31.948	0.003	0.003	0.000	0.000	0.000	0.000
107	A	119	LEU	0	-0.033	-0.011	33.961	0.006	0.006	0.000	0.000	0.000	0.000
108	A	120	ALA	0	0.039	0.029	36.909	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	121	ARG	1	0.957	0.936	39.939	0.049	0.049	0.000	0.000	0.000	0.000
110	A	122	GLU	-1	-0.869	-0.901	41.916	-0.032	-0.032	0.000	0.000	0.000	0.000
111	A	123	ASP	-1	-0.840	-0.949	39.003	-0.033	-0.033	0.000	0.000	0.000	0.000
112	A	124	ALA	0	0.038	0.028	37.657	0.001	0.001	0.000	0.000	0.000	0.000
113	A	125	LEU	0	-0.002	-0.008	38.620	0.000	0.000	0.000	0.000	0.000	0.000
114	A	126	ARG	1	0.816	0.920	40.650	0.030	0.030	0.000	0.000	0.000	0.000
115	A	127	GLU	-1	-0.755	-0.843	33.589	-0.035	-0.035	0.000	0.000	0.000	0.000
116	A	128	LYS	1	0.802	0.911	35.060	0.024	0.024	0.000	0.000	0.000	0.000
117	A	129	MET	0	0.033	0.026	35.041	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	130	ARG	1	0.884	0.941	32.013	0.030	0.030	0.000	0.000	0.000	0.000
119	A	131	LYS	1	0.891	0.931	30.177	0.031	0.031	0.000	0.000	0.000	0.000
120	A	132	VAL	0	0.089	0.047	30.431	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	133	LYS	1	0.841	0.914	29.155	0.066	0.066	0.000	0.000	0.000	0.000
122	A	134	SER	0	-0.030	-0.019	26.644	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	135	VAL	0	-0.057	-0.027	26.820	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	136	VAL	0	0.016	0.012	27.564	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	137	LEU	0	-0.070	-0.031	27.604	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	138	PHE	0	0.013	0.007	22.236	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	139	HIS	0	0.016	0.017	24.044	-0.019	-0.019	0.000	0.000	0.000	0.000
128	A	140	HIS	0	0.023	-0.037	25.579	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	141	SER	0	-0.019	-0.011	23.295	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	142	GLU	-1	-0.902	-0.960	19.297	-0.325	-0.325	0.000	0.000	0.000	0.000
131	A	143	LEU	0	-0.063	-0.018	22.511	-0.019	-0.019	0.000	0.000	0.000	0.000
132	A	144	LEU	0	-0.046	-0.029	25.428	0.000	0.000	0.000	0.000	0.000	0.000
133	A	145	LYS	1	0.865	0.945	20.090	0.303	0.303	0.000	0.000	0.000	0.000
134	A	146	PHE	0	0.048	0.020	22.786	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	147	GLU	-1	-0.808	-0.865	21.861	-0.161	-0.161	0.000	0.000	0.000	0.000
136	A	148	VAL	0	0.045	0.005	23.863	0.011	0.011	0.000	0.000	0.000	0.000
137	A	149	THR	0	0.014	-0.025	25.990	0.004	0.004	0.000	0.000	0.000	0.000
138	A	150	GLU	-1	-0.783	-0.916	28.444	-0.070	-0.070	0.000	0.000	0.000	0.000
139	A	151	ASN	0	-0.033	-0.018	30.766	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	152	MET	0	-0.051	0.044	29.125	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	153	PHE	0	0.028	0.025	31.655	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	154	SER	0	0.042	0.021	36.210	0.001	0.001	0.000	0.000	0.000	0.000
143	A	155	TYR	0	-0.007	-0.025	39.164	0.006	0.006	0.000	0.000	0.000	0.000
144	A	156	THR	0	0.016	0.008	34.397	0.001	0.001	0.000	0.000	0.000	0.000
145	A	157	GLU	-1	-0.799	-0.910	36.597	-0.046	-0.046	0.000	0.000	0.000	0.000
146	A	158	LEU	0	0.014	0.026	38.639	0.003	0.003	0.000	0.000	0.000	0.000
147	A	159	LEU	0	0.010	-0.001	34.222	0.002	0.002	0.000	0.000	0.000	0.000
148	A	160	LYS	1	0.863	0.927	33.005	0.052	0.052	0.000	0.000	0.000	0.000
149	A	161	LEU	0	-0.006	0.015	35.359	0.005	0.005	0.000	0.000	0.000	0.000
150	A	162	ASN	0	-0.003	-0.015	36.191	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	163	LEU	0	0.016	0.000	37.534	0.004	0.004	0.000	0.000	0.000	0.000
152	A	164	SER	0	0.022	0.015	39.387	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	165	LEU	0	0.088	0.042	37.742	0.001	0.001	0.000	0.000	0.000	0.000
154	A	166	ARG	1	0.890	0.932	41.380	0.032	0.032	0.000	0.000	0.000	0.000
155	A	167	VAL	0	0.015	0.023	44.102	0.001	0.001	0.000	0.000	0.000	0.000
156	A	168	ILE	0	-0.016	-0.007	39.958	0.001	0.001	0.000	0.000	0.000	0.000
157	A	169	SER	0	0.013	-0.013	44.364	0.000	0.000	0.000	0.000	0.000	0.000
158	A	170	SER	0	-0.037	-0.020	46.259	0.001	0.001	0.000	0.000	0.000	0.000
159	A	171	GLN	0	-0.040	-0.032	48.221	0.002	0.002	0.000	0.000	0.000	0.000
160	A	172	ILE	0	-0.050	-0.018	44.194	0.001	0.001	0.000	0.000	0.000	0.000
161	A	173	LEU	0	-0.072	-0.041	44.679	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	174	GLY	0	0.030	0.027	48.925	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	175	MET	0	-0.028	0.041	45.483	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	176	ALA	0	0.024	0.022	50.498	0.002	0.002	0.000	0.000	0.000	0.000
165	A	177	ILE	0	-0.030	-0.028	46.726	-0.003	-0.003	0.000	0.000	0.000	0.000

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