FMO DATABASE

FMODB ID: QYRJY

Calculation Name: 5CWD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CWD

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-20

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	167
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1611814.087328
FMO2-HF: Nuclear repulsion	1546052.652099
FMO2-HF: Total energy	-65761.435229
FMO2-MP2: Total energy	-65945.074917

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:3:THR)

Summations of interaction energy for fragment #1(A:3:THR)

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.
-34.03	-57.758	58.713	-23.185	-11.799	-0.061

Interaction energy analysis for fragmet #1(A:3:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.065

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	5	GLU	-1	-0.880	-0.944	3.051	-1.171	1.198	0.034	-1.012	-1.391	0.004
4	A	6	ASP	-1	-0.798	-0.839	1.412	-31.731	-59.705	58.316	-21.573	-8.768	-0.070
5	A	7	ALA	0	0.008	0.027	3.819	-1.447	-0.972	0.018	-0.122	-0.370	0.001
6	A	8	ARG	1	0.956	0.972	5.863	-0.909	-0.909	0.000	0.000	0.000	0.000
7	A	9	SER	0	0.006	0.020	7.041	-0.172	-0.172	0.000	0.000	0.000	0.000
8	A	10	THR	0	-0.022	-0.047	7.037	-0.195	-0.195	0.000	0.000	0.000	0.000
9	A	11	CYS	0	-0.118	-0.049	9.598	0.054	0.054	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.881	-0.936	11.582	0.038	0.038	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.942	0.966	12.314	0.587	0.587	0.000	0.000	0.000	0.000
12	A	14	ALA	0	-0.032	-0.014	13.510	0.003	0.003	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.023	0.009	15.265	0.016	0.016	0.000	0.000	0.000	0.000
14	A	16	ARG	1	0.890	0.932	17.083	0.083	0.083	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.940	0.965	15.479	0.361	0.361	0.000	0.000	0.000	0.000
16	A	18	ALA	0	-0.023	-0.007	19.327	0.007	0.007	0.000	0.000	0.000	0.000
17	A	19	ALA	0	-0.045	-0.021	21.062	0.012	0.012	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.966	-0.983	22.007	-0.153	-0.153	0.000	0.000	0.000	0.000
19	A	21	SER	0	-0.063	-0.017	23.926	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	22	ASN	0	0.022	-0.019	25.760	0.009	0.009	0.000	0.000	0.000	0.000
21	A	23	ASP	-1	-0.860	-0.925	27.031	-0.046	-0.046	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.874	-0.956	25.743	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.865	-0.904	24.121	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	26	VAL	0	0.026	0.022	21.545	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	27	ALA	0	0.045	0.022	20.403	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.758	0.862	19.575	0.004	0.004	0.000	0.000	0.000	0.000
27	A	29	GLN	0	-0.067	-0.029	16.898	0.049	0.049	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.045	0.028	16.221	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	31	ALA	0	-0.013	-0.004	14.808	0.002	0.002	0.000	0.000	0.000	0.000
30	A	32	LYS	1	0.901	0.945	14.539	0.021	0.021	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.807	-0.893	12.556	-0.194	-0.194	0.000	0.000	0.000	0.000
32	A	35	LEU	0	-0.043	-0.038	9.805	0.105	0.105	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.954	-0.965	10.120	0.073	0.073	0.000	0.000	0.000	0.000
34	A	37	VAL	0	0.052	0.022	5.245	0.215	0.215	0.000	0.000	0.000	0.000
35	A	38	ALA	0	-0.008	-0.007	5.566	0.389	0.389	0.000	0.000	0.000	0.000
36	A	39	LYS	1	0.898	0.956	7.344	0.136	0.136	0.000	0.000	0.000	0.000
37	A	40	GLN	0	-0.039	-0.013	5.925	0.059	0.059	0.000	0.000	0.000	0.000
38	A	41	ALA	0	-0.041	-0.015	2.899	-0.250	1.007	0.344	-0.582	-1.020	0.004
39	A	42	GLY	0	-0.016	0.004	3.793	0.761	0.906	0.001	0.104	-0.250	0.000
40	A	43	MET	0	-0.126	-0.057	6.255	-0.379	-0.379	0.000	0.000	0.000	0.000
41	A	44	PRO	0	-0.019	-0.013	8.064	-0.222	-0.222	0.000	0.000	0.000	0.000
42	A	45	THR	0	0.059	0.021	11.845	-0.027	-0.027	0.000	0.000	0.000	0.000
43	A	46	LYS	1	0.961	0.982	13.350	-0.398	-0.398	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.920	-0.961	10.782	0.758	0.758	0.000	0.000	0.000	0.000
45	A	48	ALA	0	0.058	0.030	10.523	-0.044	-0.044	0.000	0.000	0.000	0.000
46	A	49	ALA	0	0.037	0.006	11.986	-0.077	-0.077	0.000	0.000	0.000	0.000
47	A	50	ARG	1	0.880	0.934	15.501	-0.357	-0.357	0.000	0.000	0.000	0.000
48	A	51	SER	0	0.030	0.009	12.686	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	52	PHE	0	0.005	0.000	14.149	-0.043	-0.043	0.000	0.000	0.000	0.000
50	A	53	CYS	0	-0.086	-0.019	15.623	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	54	GLU	-1	-0.960	-0.982	17.397	0.208	0.208	0.000	0.000	0.000	0.000
52	A	55	ALA	0	-0.001	0.006	15.428	-0.023	-0.023	0.000	0.000	0.000	0.000
53	A	56	ALA	0	0.001	0.002	17.572	-0.028	-0.028	0.000	0.000	0.000	0.000
54	A	57	ALA	0	-0.024	-0.011	20.317	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.977	0.979	16.940	-0.106	-0.106	0.000	0.000	0.000	0.000
56	A	59	ALA	0	-0.015	-0.001	20.346	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	60	ALA	0	0.021	-0.005	22.168	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	61	ALA	0	-0.048	-0.012	24.971	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	62	GLU	-1	-0.878	-0.951	21.975	-0.040	-0.040	0.000	0.000	0.000	0.000
60	A	63	SER	0	-0.107	-0.044	25.866	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	64	ASN	0	-0.009	-0.008	27.270	0.002	0.002	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.810	-0.894	29.951	-0.030	-0.030	0.000	0.000	0.000	0.000
63	A	66	GLU	-1	-0.947	-0.994	30.832	0.004	0.004	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.949	-0.983	31.966	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	68	VAL	0	-0.014	-0.001	25.913	0.005	0.005	0.000	0.000	0.000	0.000
66	A	69	ALA	0	0.005	0.012	26.901	0.007	0.007	0.000	0.000	0.000	0.000
67	A	70	LYS	1	0.941	0.971	27.924	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	71	ILE	0	0.017	0.031	24.853	0.011	0.011	0.000	0.000	0.000	0.000
69	A	72	ALA	0	0.026	0.016	23.524	0.007	0.007	0.000	0.000	0.000	0.000
70	A	73	ALA	0	-0.034	-0.019	23.565	0.017	0.017	0.000	0.000	0.000	0.000
71	A	74	LYS	1	0.956	0.981	24.949	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	75	ALA	0	0.066	0.031	21.028	0.011	0.011	0.000	0.000	0.000	0.000
73	A	77	LEU	0	-0.017	-0.034	21.110	0.026	0.026	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.950	-0.974	21.427	0.075	0.075	0.000	0.000	0.000	0.000
75	A	79	VAL	0	0.059	0.021	15.604	0.020	0.020	0.000	0.000	0.000	0.000
76	A	80	ALA	0	-0.039	-0.016	18.352	0.039	0.039	0.000	0.000	0.000	0.000
77	A	81	LYS	1	0.937	0.953	20.379	-0.071	-0.071	0.000	0.000	0.000	0.000
78	A	82	GLN	0	-0.060	-0.013	17.445	0.011	0.011	0.000	0.000	0.000	0.000
79	A	83	ALA	0	-0.027	-0.022	16.083	0.027	0.027	0.000	0.000	0.000	0.000
80	A	84	GLY	0	-0.017	0.006	17.556	0.041	0.041	0.000	0.000	0.000	0.000
81	A	85	MET	0	-0.081	-0.037	18.809	0.028	0.028	0.000	0.000	0.000	0.000
82	A	86	PRO	0	-0.026	-0.020	20.842	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	87	THR	0	0.088	0.035	23.684	0.009	0.009	0.000	0.000	0.000	0.000
84	A	88	LYS	1	0.891	0.934	25.791	-0.125	-0.125	0.000	0.000	0.000	0.000
85	A	89	GLU	-1	-0.884	-0.919	21.513	0.242	0.242	0.000	0.000	0.000	0.000
86	A	90	ALA	0	0.057	0.026	21.882	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	91	ALA	0	0.050	0.027	22.871	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	92	ARG	1	0.915	0.968	25.539	-0.152	-0.152	0.000	0.000	0.000	0.000
89	A	93	SER	0	-0.035	-0.026	20.807	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	94	PHE	0	0.049	0.018	22.811	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	95	CYS	0	-0.080	-0.028	23.843	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	96	GLU	-1	-0.928	-0.969	24.497	0.148	0.148	0.000	0.000	0.000	0.000
93	A	97	ALA	0	-0.036	-0.014	21.374	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	98	ALA	0	0.022	0.011	23.223	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	99	ALA	0	-0.026	-0.011	25.844	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	100	ARG	1	0.943	0.967	21.255	-0.147	-0.147	0.000	0.000	0.000	0.000
97	A	101	ALA	0	0.036	0.027	23.598	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	102	ALA	0	0.012	-0.004	25.267	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	103	ALA	0	-0.091	-0.050	28.456	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	104	GLU	-1	-0.945	-0.976	24.441	0.030	0.030	0.000	0.000	0.000	0.000
101	A	105	SER	0	-0.021	-0.013	27.615	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	106	ASN	0	-0.065	-0.030	29.103	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	107	ASP	-1	-0.823	-0.924	32.594	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	108	GLU	-1	-0.923	-0.976	33.820	0.014	0.014	0.000	0.000	0.000	0.000
105	A	109	GLU	-1	-0.933	-0.949	34.960	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	110	VAL	0	0.079	0.043	29.084	0.004	0.004	0.000	0.000	0.000	0.000
107	A	111	ALA	0	-0.014	-0.004	31.395	0.007	0.007	0.000	0.000	0.000	0.000
108	A	112	LYS	1	0.952	0.980	33.263	0.000	0.000	0.000	0.000	0.000	0.000
109	A	113	ILE	0	-0.009	0.003	29.905	0.006	0.006	0.000	0.000	0.000	0.000
110	A	114	ALA	0	0.011	0.009	29.393	0.005	0.005	0.000	0.000	0.000	0.000
111	A	115	ALA	0	-0.033	-0.022	30.353	0.008	0.008	0.000	0.000	0.000	0.000
112	A	116	LYS	1	0.867	0.933	33.164	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	117	ALA	0	0.065	0.039	28.437	0.003	0.003	0.000	0.000	0.000	0.000
114	A	119	LEU	0	-0.025	-0.035	30.007	0.007	0.007	0.000	0.000	0.000	0.000
115	A	120	GLU	-1	-0.901	-0.949	31.219	0.032	0.032	0.000	0.000	0.000	0.000
116	A	121	VAL	0	0.029	0.024	26.101	0.004	0.004	0.000	0.000	0.000	0.000
117	A	122	ALA	0	-0.014	-0.022	29.188	0.007	0.007	0.000	0.000	0.000	0.000
118	A	123	LYS	1	0.915	0.965	31.316	-0.031	-0.031	0.000	0.000	0.000	0.000
119	A	124	GLN	0	-0.055	-0.035	29.407	0.004	0.004	0.000	0.000	0.000	0.000
120	A	125	ALA	0	-0.048	-0.010	28.262	0.004	0.004	0.000	0.000	0.000	0.000
121	A	126	GLY	0	-0.005	-0.001	29.765	0.007	0.007	0.000	0.000	0.000	0.000
122	A	127	MET	0	-0.118	-0.046	29.074	0.007	0.007	0.000	0.000	0.000	0.000
123	A	128	PRO	0	0.004	0.001	32.827	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	129	THR	0	0.090	0.031	35.161	0.004	0.004	0.000	0.000	0.000	0.000
125	A	130	LYS	1	0.975	0.998	36.505	-0.062	-0.062	0.000	0.000	0.000	0.000
126	A	131	GLU	-1	-0.853	-0.937	33.572	0.101	0.101	0.000	0.000	0.000	0.000
127	A	132	ALA	0	0.047	0.042	31.813	0.005	0.005	0.000	0.000	0.000	0.000
128	A	133	ALA	0	0.058	0.023	32.481	0.001	0.001	0.000	0.000	0.000	0.000
129	A	134	ARG	1	0.908	0.946	34.677	-0.085	-0.085	0.000	0.000	0.000	0.000
130	A	135	SER	0	-0.024	-0.029	29.516	0.005	0.005	0.000	0.000	0.000	0.000
131	A	136	PHE	0	0.040	0.026	29.971	0.005	0.005	0.000	0.000	0.000	0.000
132	A	137	CYS	0	-0.088	-0.036	31.321	0.002	0.002	0.000	0.000	0.000	0.000
133	A	138	GLU	-1	-0.918	-0.966	32.050	0.082	0.082	0.000	0.000	0.000	0.000
134	A	139	ALA	0	-0.026	-0.005	27.506	0.003	0.003	0.000	0.000	0.000	0.000
135	A	140	ALA	0	0.036	0.022	29.132	0.000	0.000	0.000	0.000	0.000	0.000
136	A	141	LYS	1	0.852	0.913	31.013	-0.054	-0.054	0.000	0.000	0.000	0.000
137	A	142	ARG	1	0.901	0.962	27.794	-0.117	-0.117	0.000	0.000	0.000	0.000
138	A	143	ALA	0	0.069	0.030	27.455	0.002	0.002	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.024	0.008	28.586	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	145	LYS	1	0.893	0.935	31.948	-0.060	-0.060	0.000	0.000	0.000	0.000
141	A	146	GLU	-1	-0.998	-0.996	25.341	0.123	0.123	0.000	0.000	0.000	0.000
142	A	147	SER	0	-0.012	-0.006	28.493	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	148	ASN	0	-0.102	-0.039	29.867	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	149	ASP	-1	-0.796	-0.898	33.185	0.019	0.019	0.000	0.000	0.000	0.000
145	A	150	GLU	-1	-0.930	-0.975	34.840	0.029	0.029	0.000	0.000	0.000	0.000
146	A	151	GLU	-1	-0.950	-0.974	35.781	0.010	0.010	0.000	0.000	0.000	0.000
147	A	152	VAL	0	0.043	0.022	30.761	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	153	GLU	-1	-0.932	-0.979	33.945	0.045	0.045	0.000	0.000	0.000	0.000
149	A	154	LYS	1	0.853	0.930	36.181	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	155	ILE	0	0.038	0.037	32.869	0.001	0.001	0.000	0.000	0.000	0.000
151	A	156	ALA	0	0.045	0.031	33.523	0.002	0.002	0.000	0.000	0.000	0.000
152	A	157	LYS	1	0.886	0.937	34.727	-0.034	-0.034	0.000	0.000	0.000	0.000
153	A	158	LYS	1	0.885	0.952	37.433	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	159	ALA	0	0.086	0.047	33.635	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	161	LYS	1	0.939	0.965	37.405	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	162	GLU	-1	-0.873	-0.934	37.152	0.017	0.017	0.000	0.000	0.000	0.000
157	A	163	VAL	0	0.004	0.010	34.529	0.000	0.000	0.000	0.000	0.000	0.000
158	A	164	ALA	0	-0.064	-0.027	37.457	0.001	0.001	0.000	0.000	0.000	0.000
159	A	165	LYS	1	0.919	0.941	40.869	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	166	GLN	0	-0.030	-0.004	37.089	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	167	ALA	0	-0.023	-0.016	38.529	0.000	0.000	0.000	0.000	0.000	0.000
162	A	168	GLY	0	0.023	0.026	40.318	0.001	0.001	0.000	0.000	0.000	0.000
163	A	169	MET	0	-0.066	-0.031	41.083	0.003	0.003	0.000	0.000	0.000	0.000
164	A	170	PRO	0	0.030	-0.008	43.293	0.002	0.002	0.000	0.000	0.000	0.000
165	A	171	TRP	0	-0.030	-0.014	44.627	0.000	0.000	0.000	0.000	0.000	0.000
166	A	172	LEU	0	-0.074	-0.016	38.026	0.003	0.003	0.000	0.000	0.000	0.000
167	A	173	GLU	-1	-0.783	-0.893	40.217	0.042	0.042	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:THR)