FMO DATABASE

FMODB ID: 72NLK

Calculation Name: 3P51-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3P51

Chain ID: A

ChEMBL ID:

UniProt ID: Q2Y8N9

Base Structure: X-ray

Registration Date: 2023-06-22

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	145
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1361735.973816
FMO2-HF: Nuclear repulsion	1304763.927511
FMO2-HF: Total energy	-56972.046305
FMO2-MP2: Total energy	-57138.944561

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:PRO)

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

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.
-21.748	-10.913	13.792	-9.484	-15.139	-0.075

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

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 : -0.005

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	VAL	0	-0.025	0.002	3.867	-0.961	1.739	-0.023	-1.524	-1.153	0.003
4	A	5	TYR	0	-0.044	-0.046	7.134	-0.156	-0.156	0.000	0.000	0.000	0.000
5	A	6	ASN	0	-0.011	-0.001	10.786	0.162	0.162	0.000	0.000	0.000	0.000
6	A	7	SER	0	0.016	0.008	13.870	-0.040	-0.040	0.000	0.000	0.000	0.000
7	A	8	ILE	0	-0.010	0.008	17.547	0.022	0.022	0.000	0.000	0.000	0.000
8	A	9	VAL	0	0.008	0.002	21.112	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	10	VAL	0	0.004	0.004	24.035	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.757	-0.847	26.793	-0.028	-0.028	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.008	-0.024	30.102	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	13	PRO	0	0.054	0.064	30.452	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.029	0.008	27.193	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.817	-0.900	29.267	-0.078	-0.078	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.837	0.919	31.531	0.065	0.065	0.000	0.000	0.000	0.000
16	A	17	VAL	0	0.021	0.014	25.431	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	18	TRP	0	0.030	-0.015	23.098	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.080	-0.053	27.577	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.704	0.844	27.303	0.148	0.148	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.036	0.017	21.956	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.875	0.946	23.989	0.111	0.111	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.005	-0.008	25.869	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	24	PHE	0	0.056	0.020	18.715	0.002	0.002	0.000	0.000	0.000	0.000
24	A	25	HIS	0	-0.009	-0.010	23.074	-0.029	-0.029	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.861	-0.888	25.785	-0.179	-0.179	0.000	0.000	0.000	0.000
26	A	27	PHE	0	0.060	0.019	17.874	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.058	-0.054	24.100	0.004	0.004	0.000	0.000	0.000	0.000
28	A	29	TRP	0	0.020	0.002	19.796	0.010	0.010	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.014	-0.001	20.867	0.004	0.004	0.000	0.000	0.000	0.000
30	A	31	PRO	0	0.039	0.025	22.502	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	32	SER	0	-0.044	-0.052	22.421	0.007	0.007	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.049	-0.017	16.146	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	34	ILE	0	0.008	0.006	18.245	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.820	0.901	21.878	0.235	0.235	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.050	-0.029	23.848	0.015	0.015	0.000	0.000	0.000	0.000
36	A	37	CYS	0	0.001	0.010	23.356	-0.036	-0.036	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.925	0.963	24.490	0.238	0.238	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.947	0.987	24.914	0.186	0.186	0.000	0.000	0.000	0.000
39	A	40	VAL	0	-0.009	-0.006	23.709	0.014	0.014	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.032	0.028	25.472	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	42	GLY	0	-0.019	-0.020	27.395	0.015	0.015	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.063	0.030	27.407	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.013	-0.009	28.742	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.043	0.008	26.822	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	46	TYR	0	-0.020	0.003	25.993	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	47	SER	0	-0.080	-0.017	26.222	0.012	0.012	0.000	0.000	0.000	0.000
47	A	48	VAL	0	0.046	0.018	21.325	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	49	GLY	0	-0.004	0.001	21.863	0.024	0.024	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.043	-0.009	23.041	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.864	0.899	18.514	0.413	0.413	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.790	0.874	17.598	0.479	0.479	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.004	0.021	20.232	-0.038	-0.038	0.000	0.000	0.000	0.000
53	A	54	LEU	0	0.000	-0.016	17.678	0.048	0.048	0.000	0.000	0.000	0.000
54	A	55	ASN	0	0.002	-0.014	19.648	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	56	GLY	0	-0.054	-0.015	22.163	0.024	0.024	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.915	-0.962	17.432	-0.417	-0.417	0.000	0.000	0.000	0.000
57	A	58	PHE	0	0.038	0.016	12.543	-0.051	-0.051	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.053	-0.030	16.079	0.091	0.091	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.770	-0.863	15.320	-0.730	-0.730	0.000	0.000	0.000	0.000
60	A	61	THR	0	-0.040	-0.055	16.583	0.117	0.117	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.038	-0.007	17.126	-0.048	-0.048	0.000	0.000	0.000	0.000
62	A	63	ILE	0	0.024	0.005	13.674	0.050	0.050	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.031	-0.022	18.086	0.046	0.046	0.000	0.000	0.000	0.000
64	A	65	TYR	0	-0.010	-0.027	19.530	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.009	-0.009	22.164	0.025	0.025	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.794	-0.873	24.309	-0.128	-0.128	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.020	-0.016	26.991	0.006	0.006	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.810	-0.883	21.357	-0.096	-0.096	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.830	0.908	23.263	0.082	0.082	0.000	0.000	0.000	0.000
70	A	71	ARG	1	0.811	0.877	16.874	0.172	0.172	0.000	0.000	0.000	0.000
71	A	72	ILE	0	-0.024	-0.002	18.675	0.008	0.008	0.000	0.000	0.000	0.000
72	A	73	MET	0	-0.031	-0.015	13.610	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	74	TYR	0	-0.017	-0.005	13.136	0.104	0.104	0.000	0.000	0.000	0.000
74	A	75	SER	0	0.001	-0.010	12.294	-0.087	-0.087	0.000	0.000	0.000	0.000
75	A	76	MET	0	-0.013	-0.002	10.874	0.068	0.068	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.789	-0.837	11.563	-0.802	-0.802	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.850	-0.908	14.026	-0.646	-0.646	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.028	0.009	13.105	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	80	PRO	0	-0.007	0.022	13.956	0.023	0.023	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.019	-0.018	12.052	-0.091	-0.091	0.000	0.000	0.000	0.000
81	A	82	PRO	0	-0.057	-0.026	8.315	0.095	0.095	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.059	-0.078	7.357	-0.386	-0.386	0.000	0.000	0.000	0.000
83	A	84	SER	0	-0.002	-0.013	9.594	0.067	0.067	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.034	-0.056	10.196	-0.179	-0.179	0.000	0.000	0.000	0.000
85	A	86	GLY	0	-0.021	0.001	11.949	0.036	0.036	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.796	-0.849	8.624	-0.849	-0.849	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.076	-0.009	5.224	-0.628	-0.628	0.000	0.000	0.000	0.000
88	A	89	TYR	0	-0.005	-0.017	5.981	0.480	0.480	0.000	0.000	0.000	0.000
89	A	90	ASN	0	-0.039	-0.038	6.204	-0.610	-0.610	0.000	0.000	0.000	0.000
90	A	91	TYR	0	0.050	0.039	6.613	-0.238	-0.238	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.006	-0.011	7.834	0.535	0.535	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.001	0.011	8.974	-0.264	-0.264	0.000	0.000	0.000	0.000
93	A	94	ASN	0	-0.032	-0.025	11.710	0.156	0.156	0.000	0.000	0.000	0.000
94	A	95	LEU	0	0.037	0.043	14.084	0.027	0.027	0.000	0.000	0.000	0.000
95	A	96	HIS	1	0.760	0.845	17.066	0.133	0.133	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.035	0.027	19.695	0.006	0.006	0.000	0.000	0.000	0.000
97	A	98	LEU	0	-0.020	-0.010	22.200	0.008	0.008	0.000	0.000	0.000	0.000
98	A	99	PRO	0	-0.008	0.005	25.075	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.021	0.010	27.094	0.010	0.010	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.028	-0.034	29.503	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	ILE	0	-0.043	-0.004	31.996	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.801	-0.886	32.041	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.901	-0.957	33.583	-0.044	-0.044	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.066	-0.032	29.523	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.021	-0.039	25.169	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	PHE	0	-0.005	0.005	18.895	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.006	-0.007	19.574	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.815	-0.883	16.360	-0.052	-0.052	0.000	0.000	0.000	0.000
109	A	110	TRP	0	0.029	-0.007	13.132	0.010	0.010	0.000	0.000	0.000	0.000
110	A	111	SER	0	-0.036	-0.016	10.300	0.077	0.077	0.000	0.000	0.000	0.000
111	A	112	GLY	0	-0.001	-0.006	8.199	0.050	0.050	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.053	-0.033	4.687	0.217	0.351	-0.001	-0.046	-0.087	0.000
113	A	114	TRP	0	0.040	0.023	2.645	-3.161	0.217	4.009	-2.125	-5.261	-0.020
114	A	115	GLU	-1	-0.843	-0.891	1.971	-9.969	-9.495	6.722	-3.810	-3.385	-0.039
115	A	116	SER	0	0.005	-0.038	2.764	-0.610	0.347	0.316	-0.216	-1.057	-0.003
116	A	117	ALA	0	-0.002	0.012	3.709	0.072	0.559	0.006	-0.179	-0.314	-0.001
117	A	118	SER	0	-0.003	0.001	4.607	0.352	0.462	-0.001	-0.037	-0.072	0.000
118	A	119	THR	0	0.019	-0.010	2.470	-4.926	-2.733	2.260	-1.581	-2.871	-0.014
119	A	120	GLU	-1	-0.900	-0.941	3.474	-0.208	-0.399	0.007	0.261	-0.077	0.000
120	A	121	ALA	0	0.047	0.021	4.548	0.125	0.194	-0.001	-0.008	-0.060	0.000
121	A	122	VAL	0	-0.037	-0.020	2.867	-0.465	0.047	0.499	-0.218	-0.793	-0.001
122	A	123	GLU	-1	-0.927	-0.953	5.368	-0.030	-0.018	-0.001	-0.001	-0.009	0.000
123	A	124	TYR	0	0.060	0.034	8.696	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	125	MET	0	0.044	0.019	6.812	0.112	0.112	0.000	0.000	0.000	0.000
125	A	126	ASN	0	-0.053	-0.026	7.914	0.052	0.052	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.037	-0.019	10.359	0.065	0.065	0.000	0.000	0.000	0.000
127	A	128	VAL	0	0.007	0.003	11.834	0.042	0.042	0.000	0.000	0.000	0.000
128	A	129	TYR	0	-0.006	-0.026	9.280	0.104	0.104	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.892	0.939	12.165	0.048	0.048	0.000	0.000	0.000	0.000
130	A	131	SER	0	0.017	0.013	16.106	0.030	0.030	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.044	-0.020	15.185	0.020	0.020	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.031	-0.015	15.924	0.018	0.018	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.007	0.005	19.447	0.024	0.024	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.786	-0.852	21.852	-0.172	-0.172	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.006	-0.004	22.369	0.013	0.013	0.000	0.000	0.000	0.000
136	A	137	ALA	0	-0.011	-0.014	23.847	0.014	0.014	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.037	-0.013	25.569	0.013	0.013	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.816	-0.869	27.614	-0.123	-0.123	0.000	0.000	0.000	0.000
139	A	140	PHE	0	-0.052	-0.021	27.600	0.007	0.007	0.000	0.000	0.000	0.000
140	A	141	THR	0	0.075	0.011	29.871	0.005	0.005	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.025	-0.048	31.316	0.001	0.001	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.874	-0.901	33.762	-0.047	-0.047	0.000	0.000	0.000	0.000
143	A	144	SER	0	0.014	0.010	33.066	0.001	0.001	0.000	0.000	0.000	0.000
144	A	145	ARG	1	0.775	0.898	34.029	0.031	0.031	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.816	0.901	36.574	0.046	0.046	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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