FMO DATABASE

FMODB ID: 2J51R

Calculation Name: 5OOO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5OOO

Chain ID: A

ChEMBL ID:

UniProt ID: P21698

Base Structure: X-ray

Registration Date: 2023-06-26

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	166
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1715524.192106
FMO2-HF: Nuclear repulsion	1648669.126492
FMO2-HF: Total energy	-66855.065614
FMO2-MP2: Total energy	-67043.976688

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:79:GLY)

Summations of interaction energy for fragment #1(A:79:GLY)

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.
-4.96	-1.942	4.748	-2.826	-4.939	-0.014

Interaction energy analysis for fragmet #1(A:79:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.027

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	81	MET	0	-0.020	-0.009	3.846	-0.653	0.917	-0.008	-0.862	-0.700	0.004
4	A	82	VAL	0	0.006	0.011	6.555	0.482	0.482	0.000	0.000	0.000	0.000
5	A	83	ALA	0	-0.009	-0.008	9.135	0.281	0.281	0.000	0.000	0.000	0.000
6	A	84	LYS	1	0.833	0.913	9.412	1.397	1.397	0.000	0.000	0.000	0.000
7	A	85	PRO	0	-0.002	-0.002	13.235	0.113	0.113	0.000	0.000	0.000	0.000
8	A	86	PHE	0	0.079	0.031	16.594	0.062	0.062	0.000	0.000	0.000	0.000
9	A	87	GLN	0	-0.056	-0.030	14.536	-0.073	-0.073	0.000	0.000	0.000	0.000
10	A	88	ARG	1	0.900	0.939	17.400	0.498	0.498	0.000	0.000	0.000	0.000
11	A	89	LEU	0	0.076	0.048	21.178	0.032	0.032	0.000	0.000	0.000	0.000
12	A	90	ILE	0	0.013	-0.010	16.222	0.031	0.031	0.000	0.000	0.000	0.000
13	A	91	ASP	-1	-0.824	-0.899	19.339	-0.507	-0.507	0.000	0.000	0.000	0.000
14	A	92	LEU	0	-0.031	0.002	21.504	0.036	0.036	0.000	0.000	0.000	0.000
15	A	93	ILE	0	0.035	-0.001	22.896	0.028	0.028	0.000	0.000	0.000	0.000
16	A	94	GLY	0	0.012	0.019	22.451	0.019	0.019	0.000	0.000	0.000	0.000
17	A	95	HIS	0	-0.097	-0.061	23.362	0.015	0.015	0.000	0.000	0.000	0.000
18	A	96	MET	0	-0.041	0.023	26.910	0.021	0.021	0.000	0.000	0.000	0.000
19	A	97	THR	0	0.027	0.013	28.560	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	98	LEU	0	0.067	0.030	27.899	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	99	SER	0	0.026	0.003	30.146	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	100	ASP	-1	-0.858	-0.928	31.175	-0.170	-0.170	0.000	0.000	0.000	0.000
23	A	101	PHE	0	0.056	0.015	27.266	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	102	THR	0	-0.003	-0.023	31.408	0.008	0.008	0.000	0.000	0.000	0.000
25	A	103	ARG	1	0.809	0.915	33.464	0.163	0.163	0.000	0.000	0.000	0.000
26	A	104	PHE	0	-0.027	-0.003	33.763	0.008	0.008	0.000	0.000	0.000	0.000
27	A	105	PRO	0	0.014	0.006	34.229	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	106	ASN	0	0.048	0.007	32.313	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	107	LEU	0	0.023	0.000	29.816	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	108	LYS	1	0.915	0.978	29.216	0.123	0.123	0.000	0.000	0.000	0.000
31	A	109	GLU	-1	-0.801	-0.875	28.368	-0.199	-0.199	0.000	0.000	0.000	0.000
32	A	110	ALA	0	-0.021	-0.001	26.229	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	111	ILE	0	-0.005	0.005	24.208	-0.025	-0.025	0.000	0.000	0.000	0.000
34	A	112	SER	0	-0.015	-0.021	25.340	0.005	0.005	0.000	0.000	0.000	0.000
35	A	113	TRP	0	-0.003	0.025	17.515	0.004	0.004	0.000	0.000	0.000	0.000
36	A	114	PRO	0	0.003	-0.006	18.966	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	115	LEU	0	-0.024	-0.026	21.444	0.023	0.023	0.000	0.000	0.000	0.000
38	A	116	GLY	0	0.003	0.002	24.045	0.021	0.021	0.000	0.000	0.000	0.000
39	A	117	GLU	-1	-0.817	-0.871	26.667	-0.156	-0.156	0.000	0.000	0.000	0.000
40	A	118	PRO	0	-0.035	-0.020	26.764	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	119	SER	0	-0.009	-0.005	24.100	0.002	0.002	0.000	0.000	0.000	0.000
42	A	120	LEU	0	0.060	0.018	23.078	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	121	ALA	0	0.041	0.029	21.020	-0.033	-0.033	0.000	0.000	0.000	0.000
44	A	122	PHE	0	0.063	0.016	16.301	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	123	PHE	0	0.025	0.018	16.822	-0.087	-0.087	0.000	0.000	0.000	0.000
46	A	124	ASP	-1	-0.864	-0.923	18.666	-0.359	-0.359	0.000	0.000	0.000	0.000
47	A	125	LEU	0	-0.028	-0.002	15.354	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	126	SER	0	-0.012	-0.021	14.276	-0.130	-0.130	0.000	0.000	0.000	0.000
49	A	127	SER	0	-0.001	0.015	15.239	-0.044	-0.044	0.000	0.000	0.000	0.000
50	A	128	THR	0	-0.082	-0.067	16.267	0.016	0.016	0.000	0.000	0.000	0.000
51	A	129	ARG	1	0.895	0.953	18.201	0.350	0.350	0.000	0.000	0.000	0.000
52	A	130	VAL	0	-0.019	0.007	20.375	0.037	0.037	0.000	0.000	0.000	0.000
53	A	131	HIS	0	0.004	0.004	20.406	-0.040	-0.040	0.000	0.000	0.000	0.000
54	A	132	ARG	1	0.841	0.902	16.597	0.478	0.478	0.000	0.000	0.000	0.000
55	A	133	ASN	0	-0.030	-0.042	20.593	0.005	0.005	0.000	0.000	0.000	0.000
56	A	134	ASP	-1	-0.854	-0.947	15.400	-0.401	-0.401	0.000	0.000	0.000	0.000
57	A	135	ASP	-1	-0.908	-0.926	16.771	-0.088	-0.088	0.000	0.000	0.000	0.000
58	A	136	ILE	0	0.003	-0.001	19.002	0.015	0.015	0.000	0.000	0.000	0.000
59	A	137	ARG	1	0.873	0.953	11.317	0.721	0.721	0.000	0.000	0.000	0.000
60	A	138	ARG	1	0.965	0.982	11.848	-0.067	-0.067	0.000	0.000	0.000	0.000
61	A	139	ASP	-1	-0.822	-0.915	15.253	-0.087	-0.087	0.000	0.000	0.000	0.000
62	A	140	GLN	0	-0.031	-0.013	18.095	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	141	ILE	0	0.033	0.003	11.758	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	142	ALA	0	0.005	0.008	15.557	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	143	THR	0	-0.045	-0.032	16.992	0.019	0.019	0.000	0.000	0.000	0.000
66	A	144	LEU	0	-0.019	-0.013	17.492	0.014	0.014	0.000	0.000	0.000	0.000
67	A	145	ALA	0	0.016	0.031	15.210	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	146	MET	0	0.026	0.024	17.240	0.026	0.026	0.000	0.000	0.000	0.000
69	A	147	ARG	1	0.783	0.857	20.411	0.176	0.176	0.000	0.000	0.000	0.000
70	A	148	SER	0	-0.038	-0.018	18.955	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	149	CYS	0	-0.028	-0.027	18.871	0.024	0.024	0.000	0.000	0.000	0.000
72	A	150	LYS	1	0.780	0.890	21.099	0.180	0.180	0.000	0.000	0.000	0.000
73	A	151	ILE	0	-0.005	0.012	19.349	0.015	0.015	0.000	0.000	0.000	0.000
74	A	152	THR	0	0.006	-0.025	21.468	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	153	ASN	0	-0.021	-0.005	22.687	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	154	ASP	-1	-0.826	-0.918	17.894	0.159	0.159	0.000	0.000	0.000	0.000
77	A	155	LEU	0	-0.003	0.008	15.146	-0.024	-0.024	0.000	0.000	0.000	0.000
78	A	156	GLU	-1	-0.883	-0.929	10.897	0.186	0.186	0.000	0.000	0.000	0.000
79	A	157	ASP	-1	-0.883	-0.948	14.300	0.059	0.059	0.000	0.000	0.000	0.000
80	A	158	SER	0	-0.087	-0.061	16.408	-0.060	-0.060	0.000	0.000	0.000	0.000
81	A	159	PHE	0	0.004	-0.006	11.345	-0.100	-0.100	0.000	0.000	0.000	0.000
82	A	160	VAL	0	0.031	0.017	12.673	-0.097	-0.097	0.000	0.000	0.000	0.000
83	A	161	GLY	0	-0.024	-0.019	13.926	-0.039	-0.039	0.000	0.000	0.000	0.000
84	A	162	LEU	0	-0.001	-0.012	13.548	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	163	HIS	0	-0.013	-0.013	9.853	0.102	0.102	0.000	0.000	0.000	0.000
86	A	164	ARG	1	0.961	0.981	13.068	0.023	0.023	0.000	0.000	0.000	0.000
87	A	165	MET	0	-0.048	0.010	16.198	0.004	0.004	0.000	0.000	0.000	0.000
88	A	166	ILE	0	0.003	0.003	12.517	0.012	0.012	0.000	0.000	0.000	0.000
89	A	167	ALA	0	0.040	0.016	14.205	0.004	0.004	0.000	0.000	0.000	0.000
90	A	168	THR	0	-0.045	-0.032	15.845	0.039	0.039	0.000	0.000	0.000	0.000
91	A	169	GLU	-1	-0.781	-0.869	19.444	-0.251	-0.251	0.000	0.000	0.000	0.000
92	A	170	ALA	0	0.012	0.008	16.496	0.009	0.009	0.000	0.000	0.000	0.000
93	A	171	ILE	0	0.016	0.017	18.124	0.022	0.022	0.000	0.000	0.000	0.000
94	A	172	LEU	0	-0.017	0.008	20.433	0.024	0.024	0.000	0.000	0.000	0.000
95	A	173	ARG	1	0.851	0.907	21.302	0.262	0.262	0.000	0.000	0.000	0.000
96	A	174	GLY	0	-0.059	-0.022	21.804	0.011	0.011	0.000	0.000	0.000	0.000
97	A	175	ILE	0	-0.022	-0.008	16.202	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	176	ASP	-1	-0.811	-0.904	15.365	-0.531	-0.531	0.000	0.000	0.000	0.000
99	A	177	LEU	0	0.036	0.006	13.273	-0.091	-0.091	0.000	0.000	0.000	0.000
100	A	178	CYS	0	-0.073	-0.034	10.966	-0.095	-0.095	0.000	0.000	0.000	0.000
101	A	179	LEU	0	-0.060	-0.032	9.993	-0.239	-0.239	0.000	0.000	0.000	0.000
102	A	180	LEU	0	-0.072	-0.033	9.969	-0.179	-0.179	0.000	0.000	0.000	0.000
103	A	181	PRO	0	0.005	0.009	5.114	0.268	0.268	0.000	0.000	0.000	0.000
104	A	182	GLY	0	0.033	0.016	6.424	0.260	0.260	0.000	0.000	0.000	0.000
105	A	183	PHE	0	-0.082	-0.042	2.575	-4.831	-3.452	4.757	-1.958	-4.177	-0.018
106	A	184	ASP	-1	-0.805	-0.908	4.680	-1.202	-1.133	-0.001	-0.006	-0.062	0.000
107	A	185	LEU	0	0.041	0.018	7.804	0.270	0.270	0.000	0.000	0.000	0.000
108	A	186	MET	0	-0.030	0.016	10.666	0.207	0.207	0.000	0.000	0.000	0.000
109	A	187	TYR	0	0.054	-0.002	10.883	0.098	0.098	0.000	0.000	0.000	0.000
110	A	188	GLU	-1	-0.786	-0.910	7.792	-1.881	-1.881	0.000	0.000	0.000	0.000
111	A	189	VAL	0	-0.002	0.006	12.539	0.122	0.122	0.000	0.000	0.000	0.000
112	A	190	ALA	0	0.048	0.023	15.675	0.069	0.069	0.000	0.000	0.000	0.000
113	A	191	HIS	0	0.047	0.049	14.792	0.000	0.000	0.000	0.000	0.000	0.000
114	A	192	VAL	0	-0.004	-0.005	15.897	0.067	0.067	0.000	0.000	0.000	0.000
115	A	193	GLN	0	-0.023	-0.021	18.396	0.030	0.030	0.000	0.000	0.000	0.000
116	A	194	CYS	0	-0.045	-0.009	19.785	0.044	0.044	0.000	0.000	0.000	0.000
117	A	195	VAL	0	-0.017	0.000	19.784	0.042	0.042	0.000	0.000	0.000	0.000
118	A	196	ARG	1	0.725	0.825	22.295	0.303	0.303	0.000	0.000	0.000	0.000
119	A	197	LEU	0	0.000	-0.001	23.976	0.031	0.031	0.000	0.000	0.000	0.000
120	A	198	LEU	0	-0.013	-0.001	23.363	0.024	0.024	0.000	0.000	0.000	0.000
121	A	199	GLN	0	-0.040	-0.021	25.985	0.045	0.045	0.000	0.000	0.000	0.000
122	A	200	ALA	0	0.040	0.020	28.318	0.018	0.018	0.000	0.000	0.000	0.000
123	A	201	ALA	0	0.003	-0.010	29.970	0.016	0.016	0.000	0.000	0.000	0.000
124	A	202	LYS	1	0.799	0.896	29.866	0.216	0.216	0.000	0.000	0.000	0.000
125	A	203	GLU	-1	-0.821	-0.896	33.597	-0.124	-0.124	0.000	0.000	0.000	0.000
126	A	204	ASP	-1	-0.741	-0.854	34.016	-0.153	-0.153	0.000	0.000	0.000	0.000
127	A	205	ILE	0	-0.026	-0.023	34.430	0.008	0.008	0.000	0.000	0.000	0.000
128	A	206	SER	0	-0.078	-0.035	37.792	0.009	0.009	0.000	0.000	0.000	0.000
129	A	207	ASN	0	-0.080	-0.054	38.702	0.013	0.013	0.000	0.000	0.000	0.000
130	A	208	ALA	0	-0.036	-0.014	41.136	0.004	0.004	0.000	0.000	0.000	0.000
131	A	209	VAL	0	-0.031	-0.004	37.245	0.003	0.003	0.000	0.000	0.000	0.000
132	A	210	VAL	0	-0.002	-0.007	40.425	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	211	PRO	0	0.005	-0.004	37.412	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	212	ASN	0	-0.035	-0.016	33.403	0.003	0.003	0.000	0.000	0.000	0.000
135	A	213	SER	0	0.024	0.005	32.690	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	214	ALA	0	0.056	0.022	29.950	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	215	LEU	0	0.015	0.009	30.351	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	216	ILE	0	0.017	-0.002	32.367	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	217	VAL	0	0.003	0.002	27.318	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	218	LEU	0	0.000	0.005	26.171	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	219	MET	0	-0.045	-0.010	28.903	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	220	GLU	-1	-0.951	-0.973	29.521	-0.238	-0.238	0.000	0.000	0.000	0.000
143	A	221	GLU	-1	-0.801	-0.908	22.643	-0.399	-0.399	0.000	0.000	0.000	0.000
144	A	222	SER	0	-0.035	-0.050	26.729	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	223	LEU	0	-0.072	-0.039	28.482	0.010	0.010	0.000	0.000	0.000	0.000
146	A	224	MET	0	0.023	0.020	23.331	0.009	0.009	0.000	0.000	0.000	0.000
147	A	225	LEU	0	0.018	-0.009	22.299	0.002	0.002	0.000	0.000	0.000	0.000
148	A	226	ARG	1	0.892	0.941	26.311	0.205	0.205	0.000	0.000	0.000	0.000
149	A	227	SER	0	-0.051	-0.011	29.541	0.018	0.018	0.000	0.000	0.000	0.000
150	A	228	SER	0	-0.055	-0.007	24.902	0.005	0.005	0.000	0.000	0.000	0.000
151	A	229	LEU	0	0.006	-0.006	19.858	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	230	PRO	0	0.050	0.025	23.763	-0.022	-0.022	0.000	0.000	0.000	0.000
153	A	231	SER	0	-0.006	-0.008	22.313	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	232	MET	0	-0.007	0.010	17.094	-0.038	-0.038	0.000	0.000	0.000	0.000
155	A	233	MET	0	-0.017	0.000	21.172	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	234	GLY	0	0.029	0.037	22.951	0.010	0.010	0.000	0.000	0.000	0.000
157	A	235	ARG	1	0.809	0.886	23.585	0.241	0.241	0.000	0.000	0.000	0.000
158	A	236	ASN	0	-0.018	-0.005	26.758	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	237	ASN	0	-0.037	-0.037	26.632	0.003	0.003	0.000	0.000	0.000	0.000
160	A	238	TRP	0	0.036	0.009	26.960	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	239	ILE	0	-0.008	-0.007	30.628	0.011	0.011	0.000	0.000	0.000	0.000
162	A	240	PRO	0	-0.016	0.001	33.301	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	241	VAL	0	-0.040	-0.009	33.558	0.006	0.006	0.000	0.000	0.000	0.000
164	A	242	ILE	0	0.009	0.001	36.172	0.004	0.004	0.000	0.000	0.000	0.000
165	A	243	PRO	0	-0.011	-0.005	39.817	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	244	PRO	0	-0.022	0.000	40.522	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:79:GLY)