FMO DATABASE

FMODB ID: Z6J1N

Calculation Name: 5CWJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CWJ

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	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	160
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1613767.095312
FMO2-HF: Nuclear repulsion	1551085.301444
FMO2-HF: Total energy	-62681.793869
FMO2-MP2: Total energy	-62868.727148

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:2:ASP)

Summations of interaction energy for fragment #1(A:2:ASP)

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.
87.111	93.36	11.378	-8.355	-9.271	0.082

Interaction energy analysis for fragmet #1(A:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.848 / q_NPA : -0.944

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	4	GLU	-1	-0.750	-0.854	2.673	24.022	28.912	1.232	-2.865	-3.257	0.024
4	A	5	GLU	-1	-0.954	-0.959	1.929	15.760	16.097	10.094	-5.054	-5.376	0.053
5	A	6	GLU	-1	-0.844	-0.906	3.679	18.240	19.262	0.052	-0.436	-0.638	0.005
6	A	7	GLN	0	-0.035	-0.035	5.959	-2.644	-2.644	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.888	-0.930	6.575	22.671	22.671	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.801	0.885	6.224	-36.286	-36.286	0.000	0.000	0.000	0.000
9	A	10	ILE	0	0.030	0.014	9.984	-3.329	-3.329	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.760	0.846	8.220	-35.803	-35.803	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.863	0.928	12.341	-21.875	-21.875	0.000	0.000	0.000	0.000
12	A	13	ILE	0	0.033	0.030	13.414	-1.586	-1.586	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.036	0.030	16.168	-1.282	-1.282	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.908	0.954	16.791	-18.328	-18.328	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.819	-0.917	17.199	15.323	15.323	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.015	0.023	19.789	-0.842	-0.842	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.779	0.844	20.741	-14.557	-14.557	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.752	0.865	19.720	-15.765	-15.765	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.079	-0.042	24.133	-0.656	-0.656	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.036	0.022	25.867	-0.458	-0.458	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.031	-0.010	27.658	-0.385	-0.385	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.675	-0.787	27.920	10.711	10.711	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.973	-0.986	27.710	10.485	10.485	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.021	0.016	24.367	0.380	0.380	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.011	0.016	23.347	0.656	0.656	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.859	0.907	23.473	-9.740	-9.740	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.049	-0.023	20.201	-0.333	-0.333	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.017	0.008	19.433	0.589	0.589	0.000	0.000	0.000	0.000
29	A	30	ILE	0	-0.035	-0.019	18.600	0.868	0.868	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.875	-0.922	18.994	14.170	14.170	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.869	-0.935	16.135	15.983	15.983	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.062	-0.039	14.282	1.255	1.255	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.049	0.022	13.958	1.045	1.045	0.000	0.000	0.000	0.000
34	A	35	GLN	0	-0.017	-0.022	14.814	0.992	0.992	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.122	-0.051	9.400	0.514	0.514	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.031	0.013	9.948	1.277	1.277	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.764	0.873	11.657	-14.839	-14.839	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.794	0.898	8.997	-21.370	-21.370	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.017	-0.036	6.309	1.234	1.234	0.000	0.000	0.000	0.000
40	A	41	GLN	0	-0.028	-0.032	7.241	-2.553	-2.553	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.828	-0.876	6.268	37.402	37.402	0.000	0.000	0.000	0.000
42	A	43	SER	0	0.030	-0.026	8.299	-0.453	-0.453	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.881	-0.918	9.064	31.651	31.651	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.031	-0.013	6.117	-0.931	-0.931	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.010	-0.001	9.590	-2.297	-2.297	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.811	-0.901	12.395	17.788	17.788	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.866	-0.927	10.930	22.023	22.023	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.012	-0.014	12.632	-1.297	-1.297	0.000	0.000	0.000	0.000
49	A	50	ILE	0	0.009	0.004	14.412	-1.469	-1.469	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.810	0.875	15.623	-19.779	-19.779	0.000	0.000	0.000	0.000
51	A	52	VAL	0	-0.067	-0.029	14.783	-1.097	-1.097	0.000	0.000	0.000	0.000
52	A	53	ILE	0	0.031	0.024	17.598	-0.942	-0.942	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.014	0.003	20.255	-0.847	-0.847	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.811	0.893	15.461	-19.026	-19.026	0.000	0.000	0.000	0.000
55	A	56	ILE	0	-0.002	0.008	19.106	-0.515	-0.515	0.000	0.000	0.000	0.000
56	A	57	ALA	0	0.006	-0.002	22.975	-0.594	-0.594	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.740	0.848	25.282	-11.809	-11.809	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.835	-0.866	24.790	12.192	12.192	0.000	0.000	0.000	0.000
59	A	60	SER	0	-0.075	-0.066	26.921	-0.452	-0.452	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.030	0.013	29.091	-0.359	-0.359	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.060	-0.045	31.380	-0.374	-0.374	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.717	-0.824	31.798	9.081	9.081	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.842	-0.901	30.449	9.975	9.975	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.004	0.008	27.718	0.279	0.279	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.028	0.015	27.114	0.495	0.495	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.871	0.924	28.044	-9.417	-9.417	0.000	0.000	0.000	0.000
67	A	68	GLN	0	-0.070	-0.064	25.359	0.454	0.454	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.033	0.026	23.412	0.431	0.431	0.000	0.000	0.000	0.000
69	A	70	ILE	0	-0.005	-0.005	23.358	0.428	0.428	0.000	0.000	0.000	0.000
70	A	71	ARG	1	0.908	0.948	24.637	-10.763	-10.763	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.037	0.029	20.008	0.160	0.160	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.004	0.001	19.785	0.570	0.570	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.020	-0.001	20.413	0.258	0.258	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.941	-0.952	19.082	13.605	13.605	0.000	0.000	0.000	0.000
75	A	76	ILE	0	0.014	0.001	14.944	0.208	0.208	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.009	-0.012	17.029	0.359	0.359	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.814	0.897	19.440	-11.740	-11.740	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.856	-0.907	16.071	14.978	14.978	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.004	0.026	15.405	0.780	0.780	0.000	0.000	0.000	0.000
80	A	81	GLN	0	-0.016	-0.026	14.802	-0.121	-0.121	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.857	-0.907	15.627	17.520	17.520	0.000	0.000	0.000	0.000
82	A	83	SER	0	-0.001	-0.051	17.642	-0.096	-0.096	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.930	-0.951	18.316	15.681	15.681	0.000	0.000	0.000	0.000
84	A	85	VAL	0	0.025	0.013	14.831	-0.176	-0.176	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.011	-0.008	18.110	-0.565	-0.565	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.931	-0.972	21.058	12.052	12.052	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.831	-0.899	19.459	14.417	14.417	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.015	-0.012	19.960	-0.357	-0.357	0.000	0.000	0.000	0.000
89	A	90	ILE	0	-0.018	-0.012	21.705	-0.546	-0.546	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.829	0.912	22.970	-13.625	-13.625	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.040	-0.026	21.610	-0.430	-0.430	0.000	0.000	0.000	0.000
92	A	93	ILE	0	0.017	0.012	24.217	-0.329	-0.329	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.007	0.007	26.536	-0.360	-0.360	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.915	0.945	24.095	-12.812	-12.812	0.000	0.000	0.000	0.000
95	A	96	ILE	0	0.011	0.012	23.692	-0.176	-0.176	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.009	0.002	28.265	-0.278	-0.278	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.774	0.867	31.521	-9.626	-9.626	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.847	-0.893	28.756	10.657	10.657	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.094	-0.060	32.128	-0.203	-0.203	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.001	-0.004	34.963	-0.230	-0.230	0.000	0.000	0.000	0.000
101	A	102	SER	0	-0.032	-0.038	36.485	-0.241	-0.241	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.722	-0.813	37.432	7.738	7.738	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.951	-0.990	36.892	7.910	7.910	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.005	0.004	33.002	0.207	0.207	0.000	0.000	0.000	0.000
105	A	106	LEU	0	0.036	0.017	33.077	0.318	0.318	0.000	0.000	0.000	0.000
106	A	107	ARG	1	0.847	0.920	34.655	-7.691	-7.691	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.057	-0.045	30.986	0.283	0.283	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.043	0.028	30.019	0.259	0.259	0.000	0.000	0.000	0.000
109	A	110	ILE	0	0.010	0.006	30.484	0.211	0.211	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.835	0.909	31.583	-9.089	-9.089	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.020	0.019	26.794	0.091	0.091	0.000	0.000	0.000	0.000
112	A	113	VAL	0	0.032	0.013	27.290	0.284	0.284	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.002	-0.003	28.558	0.081	0.081	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.901	-0.936	27.146	10.280	10.280	0.000	0.000	0.000	0.000
115	A	116	ILE	0	0.022	0.022	23.253	0.098	0.098	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.020	0.008	25.527	0.144	0.144	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.745	0.867	27.695	-10.471	-10.471	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.809	-0.895	23.687	10.720	10.720	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.003	0.030	24.168	0.245	0.245	0.000	0.000	0.000	0.000
120	A	121	GLN	0	0.022	0.004	22.754	-0.748	-0.748	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.762	-0.839	24.647	11.687	11.687	0.000	0.000	0.000	0.000
122	A	123	PRO	0	0.030	0.000	26.647	-0.022	-0.022	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.906	0.931	24.030	-12.440	-12.440	0.000	0.000	0.000	0.000
124	A	125	VAL	0	0.036	0.028	23.729	-0.060	-0.060	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.041	-0.024	26.873	-0.187	-0.187	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.971	-0.974	30.122	9.317	9.317	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.733	-0.844	26.819	10.840	10.840	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.011	-0.011	28.684	-0.115	-0.115	0.000	0.000	0.000	0.000
129	A	130	ILE	0	-0.025	-0.011	30.123	-0.251	-0.251	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.792	0.880	29.881	-10.521	-10.521	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.008	-0.005	29.205	-0.224	-0.224	0.000	0.000	0.000	0.000
132	A	133	ILE	0	-0.003	-0.001	32.095	-0.168	-0.168	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.830	0.875	34.184	-8.221	-8.221	0.000	0.000	0.000	0.000
134	A	135	GLN	0	0.013	0.009	33.387	0.074	0.074	0.000	0.000	0.000	0.000
135	A	136	ILE	0	-0.020	0.001	31.126	-0.104	-0.104	0.000	0.000	0.000	0.000
136	A	137	ALA	0	-0.007	-0.010	35.583	-0.160	-0.160	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.983	-0.984	38.934	7.378	7.378	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.858	-0.914	35.659	8.812	8.812	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.058	-0.029	39.007	-0.179	-0.179	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.041	0.021	40.742	-0.163	-0.163	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.070	-0.070	43.261	-0.290	-0.290	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.782	-0.901	44.486	6.718	6.718	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.799	-0.886	42.511	7.261	7.261	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.041	0.032	40.068	0.119	0.119	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.871	0.911	40.496	-6.763	-6.763	0.000	0.000	0.000	0.000
146	A	147	ARG	1	0.809	0.897	42.301	-6.754	-6.754	0.000	0.000	0.000	0.000
147	A	148	GLN	0	-0.097	-0.030	35.890	-0.104	-0.104	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.068	0.028	37.693	0.142	0.142	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.869	-0.916	38.561	7.190	7.190	0.000	0.000	0.000	0.000
150	A	151	ARG	1	0.798	0.875	40.651	-7.209	-7.209	0.000	0.000	0.000	0.000
151	A	152	ALA	0	-0.007	0.004	35.087	0.052	0.052	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.724	-0.817	36.042	8.201	8.201	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.934	-0.977	37.397	7.441	7.441	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.808	-0.859	35.444	8.077	8.077	0.000	0.000	0.000	0.000
155	A	156	ILE	0	-0.013	-0.006	32.268	0.097	0.097	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.874	0.917	34.914	-7.919	-7.919	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.771	0.850	37.555	-7.936	-7.936	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.798	0.884	28.759	-10.041	-10.041	0.000	0.000	0.000	0.000
159	A	160	ALA	0	-0.025	-0.001	34.359	0.092	0.092	0.000	0.000	0.000	0.000
160	A	161	GLN	0	-0.062	-0.011	35.359	-0.082	-0.082	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASP)