FMO DATABASE

FMODB ID: 947J2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1361675.65539
FMO2-HF: Nuclear repulsion	1304704.164209
FMO2-HF: Total energy	-56971.491182
FMO2-MP2: Total energy	-57138.364942

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.
-20.816	-10.674	16.034	-10.817	-15.358	-0.074

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 : -0.013 / q_NPA : -0.010

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	-0.028	0.006	3.783	-1.358	1.786	-0.039	-1.736	-1.370	0.004
4	A	5	TYR	0	-0.057	-0.056	6.824	-0.173	-0.173	0.000	0.000	0.000	0.000
5	A	6	ASN	0	-0.023	-0.005	10.484	0.161	0.161	0.000	0.000	0.000	0.000
6	A	7	SER	0	0.020	0.007	13.520	-0.043	-0.043	0.000	0.000	0.000	0.000
7	A	8	ILE	0	0.000	0.014	17.169	0.020	0.020	0.000	0.000	0.000	0.000
8	A	9	VAL	0	0.007	-0.002	20.694	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	10	VAL	0	-0.007	-0.005	23.799	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.781	-0.890	26.391	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.009	-0.027	29.783	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	13	PRO	0	0.051	0.057	30.080	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.060	0.018	26.926	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.945	-0.981	29.012	-0.060	-0.060	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.919	0.966	31.379	0.052	0.052	0.000	0.000	0.000	0.000
16	A	17	VAL	0	0.020	0.011	25.077	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	18	TRP	0	0.018	-0.020	22.889	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.094	-0.050	27.405	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.786	0.876	27.153	0.123	0.123	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.027	0.013	21.970	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.934	0.996	23.831	0.100	0.100	0.000	0.000	0.000	0.000
22	A	23	ASN	0	0.018	0.020	25.641	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	24	PHE	0	0.049	0.021	18.482	0.002	0.002	0.000	0.000	0.000	0.000
24	A	25	HIS	0	-0.049	-0.039	23.049	-0.026	-0.026	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.886	-0.913	25.697	-0.158	-0.158	0.000	0.000	0.000	0.000
26	A	27	PHE	0	0.036	0.002	17.905	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.075	-0.059	23.991	0.004	0.004	0.000	0.000	0.000	0.000
28	A	29	TRP	0	0.017	-0.001	19.464	0.007	0.007	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.008	0.009	20.912	0.008	0.008	0.000	0.000	0.000	0.000
30	A	31	PRO	0	0.027	0.017	22.653	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	32	SER	0	-0.060	-0.047	22.148	0.004	0.004	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.010	-0.009	16.178	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.005	0.010	18.157	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.853	0.925	21.761	0.207	0.207	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.052	-0.031	23.867	0.014	0.014	0.000	0.000	0.000	0.000
36	A	37	CYS	0	0.038	0.027	23.435	-0.033	-0.033	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.904	0.963	24.536	0.222	0.222	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.976	0.998	24.986	0.176	0.176	0.000	0.000	0.000	0.000
39	A	40	VAL	0	-0.007	-0.004	23.976	0.013	0.013	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.030	0.026	25.455	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	42	GLY	0	-0.039	-0.030	27.342	0.012	0.012	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.067	0.035	27.305	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	44	GLY	0	-0.004	-0.021	28.297	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.056	0.014	26.284	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	46	TYR	0	-0.002	0.005	25.499	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	47	SER	0	-0.063	-0.014	26.358	0.014	0.014	0.000	0.000	0.000	0.000
47	A	48	VAL	0	0.019	0.009	21.070	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.011	0.011	21.829	0.020	0.020	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.059	-0.015	22.942	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.884	0.918	18.864	0.399	0.399	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.812	0.903	17.262	0.462	0.462	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.011	0.017	20.365	-0.034	-0.034	0.000	0.000	0.000	0.000
53	A	54	LEU	0	0.018	-0.007	17.462	0.052	0.052	0.000	0.000	0.000	0.000
54	A	55	ASN	0	-0.012	-0.011	19.364	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	56	GLY	0	-0.025	-0.017	22.058	0.006	0.006	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.933	-0.974	17.845	-0.404	-0.404	0.000	0.000	0.000	0.000
57	A	58	PHE	0	0.025	0.023	12.655	-0.041	-0.041	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.055	-0.018	16.602	0.083	0.083	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.785	-0.884	15.437	-0.722	-0.722	0.000	0.000	0.000	0.000
60	A	61	THR	0	-0.033	-0.056	16.563	0.112	0.112	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.067	-0.020	17.035	-0.046	-0.046	0.000	0.000	0.000	0.000
62	A	63	ILE	0	0.005	-0.012	13.636	0.036	0.036	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.025	-0.020	17.983	0.039	0.039	0.000	0.000	0.000	0.000
64	A	65	TYR	0	-0.027	-0.038	19.448	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.018	-0.004	22.032	0.022	0.022	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.831	-0.916	23.878	-0.116	-0.116	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.032	-0.018	26.531	0.006	0.006	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.951	-0.975	22.826	-0.053	-0.053	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.933	0.980	23.436	0.072	0.072	0.000	0.000	0.000	0.000
70	A	71	ARG	1	0.904	0.921	16.647	0.168	0.168	0.000	0.000	0.000	0.000
71	A	72	ILE	0	-0.008	0.014	18.305	0.005	0.005	0.000	0.000	0.000	0.000
72	A	73	MET	0	-0.040	-0.030	13.249	0.005	0.005	0.000	0.000	0.000	0.000
73	A	74	TYR	0	0.031	0.014	13.138	0.038	0.038	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.004	-0.004	12.172	-0.082	-0.082	0.000	0.000	0.000	0.000
75	A	76	MET	0	-0.014	0.002	10.826	0.078	0.078	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.797	-0.861	11.867	-0.773	-0.773	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.894	-0.946	14.264	-0.598	-0.598	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.043	0.010	13.376	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	80	PRO	0	-0.018	0.029	14.021	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	81	SER	0	0.005	0.011	12.162	-0.084	-0.084	0.000	0.000	0.000	0.000
81	A	82	PRO	0	-0.046	-0.025	8.379	0.093	0.093	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.070	-0.070	7.366	-0.353	-0.353	0.000	0.000	0.000	0.000
83	A	84	SER	0	-0.005	-0.009	9.587	0.033	0.033	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.018	-0.031	10.229	-0.182	-0.182	0.000	0.000	0.000	0.000
85	A	86	GLY	0	-0.041	-0.011	11.729	0.011	0.011	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.812	-0.878	8.638	-0.810	-0.810	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.081	-0.034	5.146	-0.595	-0.595	0.000	0.000	0.000	0.000
88	A	89	TYR	0	0.029	0.004	6.025	0.503	0.503	0.000	0.000	0.000	0.000
89	A	90	ASN	0	-0.013	-0.017	6.499	-0.511	-0.511	0.000	0.000	0.000	0.000
90	A	91	TYR	0	0.046	-0.004	6.563	-0.351	-0.351	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.022	-0.016	7.564	0.542	0.542	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.010	0.011	8.882	-0.199	-0.199	0.000	0.000	0.000	0.000
93	A	94	ASN	0	-0.041	-0.018	11.489	0.167	0.167	0.000	0.000	0.000	0.000
94	A	95	LEU	0	0.054	0.040	13.777	0.028	0.028	0.000	0.000	0.000	0.000
95	A	96	HIS	1	0.779	0.857	16.825	0.114	0.114	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.025	0.032	19.411	0.013	0.013	0.000	0.000	0.000	0.000
97	A	98	LEU	0	-0.026	-0.017	21.488	0.005	0.005	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.004	0.013	24.601	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.001	0.008	26.586	0.010	0.010	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.013	-0.031	28.970	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	ILE	0	-0.042	-0.006	32.009	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.836	-0.917	32.018	0.006	0.006	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.915	-0.956	33.175	-0.030	-0.030	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.057	-0.023	29.164	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.009	-0.025	24.603	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	107	PHE	0	-0.009	0.014	18.454	0.000	0.000	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.008	-0.010	18.942	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.803	-0.869	15.772	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	110	TRP	0	0.022	-0.013	12.794	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	111	SER	0	-0.055	-0.027	10.081	0.095	0.095	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.033	0.023	7.722	0.044	0.044	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.058	-0.040	4.300	0.262	0.432	-0.001	-0.062	-0.107	0.000
113	A	114	TRP	0	0.024	0.014	2.612	-3.002	0.919	3.300	-2.140	-5.081	-0.018
114	A	115	GLU	-1	-0.897	-0.925	1.890	-9.025	-9.955	9.234	-4.718	-3.585	-0.048
115	A	116	SER	0	0.028	-0.009	2.650	-1.002	0.058	0.525	-0.453	-1.131	-0.002
116	A	117	ALA	0	-0.001	0.015	3.657	-0.045	0.466	0.008	-0.169	-0.351	-0.001
117	A	118	SER	0	-0.005	-0.001	4.830	0.493	0.493	0.000	0.000	0.000	0.000
118	A	119	THR	0	0.004	-0.016	2.399	-4.152	-2.105	2.052	-1.521	-2.577	-0.009
119	A	120	GLU	-1	-0.888	-0.940	3.445	-0.174	-0.393	0.007	0.286	-0.074	0.000
120	A	121	ALA	0	0.029	0.016	4.686	0.090	0.166	-0.001	-0.006	-0.069	0.000
121	A	122	VAL	0	-0.045	-0.025	2.750	-0.389	-0.049	0.950	-0.295	-0.995	0.000
122	A	123	GLU	-1	-0.952	-0.975	5.182	-0.062	-0.040	-0.001	-0.003	-0.018	0.000
123	A	124	TYR	0	0.067	0.023	8.602	-0.039	-0.039	0.000	0.000	0.000	0.000
124	A	125	MET	0	0.045	0.022	6.644	0.091	0.091	0.000	0.000	0.000	0.000
125	A	126	ASN	0	-0.018	-0.015	8.010	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.030	-0.005	10.168	0.047	0.047	0.000	0.000	0.000	0.000
127	A	128	VAL	0	0.033	0.015	11.755	0.036	0.036	0.000	0.000	0.000	0.000
128	A	129	TYR	0	0.002	0.013	8.998	-0.032	-0.032	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.905	0.948	11.857	-0.049	-0.049	0.000	0.000	0.000	0.000
130	A	131	SER	0	-0.005	0.011	15.719	0.020	0.020	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.005	-0.004	15.138	0.017	0.017	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.019	-0.015	15.703	0.019	0.019	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.007	0.005	19.137	0.021	0.021	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.776	-0.858	21.451	-0.145	-0.145	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.037	-0.014	21.712	0.010	0.010	0.000	0.000	0.000	0.000
136	A	137	ALA	0	-0.008	-0.023	23.338	0.012	0.012	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.027	-0.004	25.141	0.009	0.009	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.832	-0.873	27.006	-0.104	-0.104	0.000	0.000	0.000	0.000
139	A	140	PHE	0	-0.086	-0.048	27.123	0.006	0.006	0.000	0.000	0.000	0.000
140	A	141	THR	0	0.061	0.022	29.394	0.007	0.007	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.013	-0.020	31.298	0.001	0.001	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.969	-0.984	33.460	-0.031	-0.031	0.000	0.000	0.000	0.000
143	A	144	SER	0	-0.029	-0.021	33.173	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	ARG	1	0.809	0.929	33.446	0.020	0.020	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.911	0.969	36.223	0.033	0.033	0.000	0.000	0.000	0.000

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