FMO DATABASE

FMODB ID: ZNN5N

Calculation Name: 5TP1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5TP1

Chain ID: A

ChEMBL ID:

UniProt ID: P0DJI4

Base Structure: X-ray

Registration Date: 2023-09-27

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	150
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1401628.306029
FMO2-HF: Nuclear repulsion	1341311.586481
FMO2-HF: Total energy	-60316.719548
FMO2-MP2: Total energy	-60494.494888

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:29:PRO)

Summations of interaction energy for fragment #1(A:29: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.
-4.656	-1.126	0.694	-1.619	-2.604	-0.002

Interaction energy analysis for fragmet #1(A:29:PRO)

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 : 0.015

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	31	LEU	0	0.018	0.032	3.730	-3.547	-1.587	-0.009	-0.865	-1.086	0.003
4	A	32	GLN	0	-0.070	-0.038	2.833	-0.982	0.569	0.704	-0.753	-1.502	-0.005
5	A	33	ILE	0	-0.004	-0.005	5.290	0.047	0.066	-0.001	-0.001	-0.016	0.000
6	A	34	ASP	-1	-0.800	-0.874	8.875	-0.319	-0.319	0.000	0.000	0.000	0.000
7	A	35	ILE	0	-0.023	-0.015	11.527	0.037	0.037	0.000	0.000	0.000	0.000
8	A	36	PRO	0	-0.031	0.007	14.693	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	37	ASP	-1	-0.863	-0.908	16.941	-0.070	-0.070	0.000	0.000	0.000	0.000
10	A	38	ALA	0	-0.004	-0.023	20.226	0.006	0.006	0.000	0.000	0.000	0.000
11	A	39	LEU	0	0.024	0.019	22.842	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	40	SER	0	-0.030	0.004	26.430	0.005	0.005	0.000	0.000	0.000	0.000
13	A	41	GLU	-1	-0.767	-0.881	29.438	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	42	ARG	1	0.844	0.899	32.086	0.010	0.010	0.000	0.000	0.000	0.000
15	A	43	ASP	-1	-0.811	-0.897	33.852	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	44	LYS	1	0.807	0.907	29.651	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	45	VAL	0	0.003	-0.004	24.820	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	46	LYS	1	0.841	0.924	24.492	0.012	0.012	0.000	0.000	0.000	0.000
19	A	47	PHE	0	-0.008	-0.018	19.237	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	48	THR	0	-0.007	-0.014	17.425	0.015	0.015	0.000	0.000	0.000	0.000
21	A	49	VAL	0	-0.034	-0.023	14.001	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	50	HIS	1	0.767	0.847	11.959	0.228	0.228	0.000	0.000	0.000	0.000
23	A	51	THR	0	0.028	0.004	9.149	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	52	LYS	1	0.877	0.949	7.103	0.484	0.484	0.000	0.000	0.000	0.000
25	A	53	THR	0	-0.021	-0.048	6.369	-0.065	-0.065	0.000	0.000	0.000	0.000
26	A	54	THR	0	0.005	-0.007	5.528	0.045	0.045	0.000	0.000	0.000	0.000
27	A	55	LEU	0	-0.039	-0.013	7.584	0.107	0.107	0.000	0.000	0.000	0.000
28	A	56	SER	0	0.037	0.019	9.937	-0.077	-0.077	0.000	0.000	0.000	0.000
29	A	57	THR	0	-0.016	-0.011	12.613	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	58	PHE	0	-0.071	-0.039	10.859	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	59	GLN	0	-0.054	-0.019	14.386	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	60	SER	0	0.017	0.005	15.406	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	61	PRO	0	0.007	0.008	11.497	0.027	0.027	0.000	0.000	0.000	0.000
34	A	62	GLU	-1	-0.843	-0.913	10.719	-0.299	-0.299	0.000	0.000	0.000	0.000
35	A	63	PHE	0	-0.038	-0.011	12.324	0.022	0.022	0.000	0.000	0.000	0.000
36	A	64	SER	0	0.016	-0.010	14.085	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	65	VAL	0	0.009	0.040	16.646	0.008	0.008	0.000	0.000	0.000	0.000
38	A	66	THR	0	0.010	0.005	19.055	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	67	ARG	1	0.768	0.874	19.011	-0.033	-0.033	0.000	0.000	0.000	0.000
40	A	68	GLN	0	0.006	-0.017	21.852	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	69	HIS	0	0.052	0.030	23.327	0.001	0.001	0.000	0.000	0.000	0.000
42	A	70	GLU	-1	-0.836	-0.935	24.388	0.017	0.017	0.000	0.000	0.000	0.000
43	A	71	ASP	-1	-0.789	-0.879	22.414	0.037	0.037	0.000	0.000	0.000	0.000
44	A	72	PHE	0	-0.017	-0.012	17.039	0.012	0.012	0.000	0.000	0.000	0.000
45	A	73	VAL	0	-0.016	-0.007	21.297	0.009	0.009	0.000	0.000	0.000	0.000
46	A	74	TRP	0	0.019	0.010	21.262	0.008	0.008	0.000	0.000	0.000	0.000
47	A	75	LEU	0	-0.015	0.010	16.351	0.009	0.009	0.000	0.000	0.000	0.000
48	A	76	HIS	0	-0.008	-0.020	19.767	0.010	0.010	0.000	0.000	0.000	0.000
49	A	77	ASP	-1	-0.890	-0.944	21.127	0.070	0.070	0.000	0.000	0.000	0.000
50	A	78	THR	0	-0.031	-0.023	22.421	0.003	0.003	0.000	0.000	0.000	0.000
51	A	79	LEU	0	-0.079	-0.033	16.973	0.012	0.012	0.000	0.000	0.000	0.000
52	A	80	THR	0	0.016	-0.008	21.216	0.006	0.006	0.000	0.000	0.000	0.000
53	A	81	GLU	-1	-0.968	-0.965	23.660	0.067	0.067	0.000	0.000	0.000	0.000
54	A	82	THR	0	-0.076	-0.025	22.451	0.001	0.001	0.000	0.000	0.000	0.000
55	A	83	THR	0	0.028	-0.001	24.490	0.004	0.004	0.000	0.000	0.000	0.000
56	A	84	ASP	-1	-0.950	-0.971	23.339	0.139	0.139	0.000	0.000	0.000	0.000
57	A	85	TYR	0	-0.127	-0.098	19.130	0.024	0.024	0.000	0.000	0.000	0.000
58	A	86	ALA	0	0.031	0.027	21.946	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	87	GLY	0	0.008	0.004	23.809	0.000	0.000	0.000	0.000	0.000	0.000
60	A	88	LEU	0	-0.064	-0.022	17.495	0.007	0.007	0.000	0.000	0.000	0.000
61	A	89	ILE	0	-0.018	-0.019	17.019	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	90	ILE	0	0.002	0.009	16.664	0.020	0.020	0.000	0.000	0.000	0.000
63	A	91	PRO	0	-0.062	-0.019	14.397	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	92	PRO	0	0.026	-0.002	17.390	0.003	0.003	0.000	0.000	0.000	0.000
65	A	93	ALA	0	0.038	0.027	19.441	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	94	PRO	0	-0.024	-0.001	19.378	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	95	THR	0	0.051	0.014	21.762	0.003	0.003	0.000	0.000	0.000	0.000
68	A	96	LYS	1	0.859	0.923	25.201	0.001	0.001	0.000	0.000	0.000	0.000
69	A	97	PRO	0	-0.045	-0.006	25.537	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	98	ASP	-1	-0.868	-0.944	27.748	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	99	PHE	0	0.035	-0.005	27.039	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	100	ASP	-1	-0.863	-0.913	32.617	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	101	GLY	0	0.055	0.031	36.028	0.000	0.000	0.000	0.000	0.000	0.000
74	A	102	PRO	0	0.035	0.009	33.039	0.000	0.000	0.000	0.000	0.000	0.000
75	A	103	ARG	1	0.883	0.931	35.407	0.009	0.009	0.000	0.000	0.000	0.000
76	A	104	GLU	-1	-0.873	-0.922	37.032	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	105	LYS	1	0.808	0.874	38.070	0.022	0.022	0.000	0.000	0.000	0.000
78	A	106	MET	0	0.003	0.003	35.535	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	107	GLN	0	-0.037	-0.022	39.410	0.000	0.000	0.000	0.000	0.000	0.000
80	A	108	LYS	1	0.901	0.940	41.997	0.013	0.013	0.000	0.000	0.000	0.000
81	A	109	LEU	0	-0.071	-0.020	40.817	0.000	0.000	0.000	0.000	0.000	0.000
82	A	110	GLY	0	-0.002	-0.011	43.355	0.000	0.000	0.000	0.000	0.000	0.000
83	A	111	GLU	-1	-0.927	-0.965	44.437	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	112	GLY	0	-0.018	-0.007	47.686	0.001	0.001	0.000	0.000	0.000	0.000
85	A	113	GLU	-1	-0.950	-0.970	45.725	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	114	GLY	0	-0.038	-0.010	48.401	0.000	0.000	0.000	0.000	0.000	0.000
87	A	115	SER	0	-0.056	-0.039	51.926	0.000	0.000	0.000	0.000	0.000	0.000
88	A	116	MET	0	-0.058	0.006	46.778	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	117	THR	0	0.033	0.019	50.755	0.000	0.000	0.000	0.000	0.000	0.000
90	A	118	LYS	1	0.972	0.974	48.653	0.019	0.019	0.000	0.000	0.000	0.000
91	A	119	GLU	-1	-0.884	-0.960	47.846	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	120	GLU	-1	-0.903	-0.936	46.596	-0.022	-0.022	0.000	0.000	0.000	0.000
93	A	121	PHE	0	0.017	0.002	43.014	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	122	ALA	0	0.020	-0.012	41.870	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	123	LYS	1	0.841	0.915	41.035	0.022	0.022	0.000	0.000	0.000	0.000
96	A	124	MET	0	0.097	0.046	41.131	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	125	LYS	1	0.926	0.979	37.423	0.033	0.033	0.000	0.000	0.000	0.000
98	A	126	GLN	0	-0.011	0.005	36.148	0.000	0.000	0.000	0.000	0.000	0.000
99	A	127	GLU	-1	-0.925	-0.970	35.968	-0.031	-0.031	0.000	0.000	0.000	0.000
100	A	128	LEU	0	-0.021	0.008	36.060	0.000	0.000	0.000	0.000	0.000	0.000
101	A	129	GLU	-1	-0.910	-0.977	32.938	-0.041	-0.041	0.000	0.000	0.000	0.000
102	A	130	ALA	0	-0.011	-0.005	31.696	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	131	GLU	-1	-0.835	-0.890	31.602	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	132	TYR	0	0.016	-0.010	30.207	0.000	0.000	0.000	0.000	0.000	0.000
105	A	133	LEU	0	-0.030	-0.008	25.876	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	134	ALA	0	-0.015	-0.008	26.620	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	135	VAL	0	-0.024	-0.003	26.914	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	136	PHE	0	0.029	-0.003	24.364	0.000	0.000	0.000	0.000	0.000	0.000
109	A	137	LYS	1	0.971	0.985	22.002	0.091	0.091	0.000	0.000	0.000	0.000
110	A	138	LYS	1	0.969	0.997	21.353	0.026	0.026	0.000	0.000	0.000	0.000
111	A	139	THR	0	0.004	-0.005	21.795	0.001	0.001	0.000	0.000	0.000	0.000
112	A	140	VAL	0	0.073	0.038	17.874	0.007	0.007	0.000	0.000	0.000	0.000
113	A	141	SER	0	-0.012	0.015	17.253	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	142	THR	0	-0.006	-0.019	16.936	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	143	HIS	1	0.817	0.898	17.817	0.024	0.024	0.000	0.000	0.000	0.000
116	A	144	GLU	-1	-0.785	-0.887	12.414	-0.172	-0.172	0.000	0.000	0.000	0.000
117	A	145	VAL	0	0.019	0.005	12.833	0.004	0.004	0.000	0.000	0.000	0.000
118	A	146	PHE	0	-0.023	-0.014	13.023	0.022	0.022	0.000	0.000	0.000	0.000
119	A	147	LEU	0	0.019	0.012	12.415	0.036	0.036	0.000	0.000	0.000	0.000
120	A	148	GLN	0	-0.037	-0.028	8.517	0.068	0.068	0.000	0.000	0.000	0.000
121	A	149	ARG	1	0.936	0.972	8.452	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	150	LEU	0	-0.004	0.010	10.712	0.061	0.061	0.000	0.000	0.000	0.000
123	A	151	SER	0	-0.066	-0.039	6.838	0.051	0.051	0.000	0.000	0.000	0.000
124	A	152	SER	0	-0.017	-0.015	6.043	0.335	0.335	0.000	0.000	0.000	0.000
125	A	153	HIS	0	0.056	0.049	7.047	0.094	0.094	0.000	0.000	0.000	0.000
126	A	154	PRO	0	0.011	0.021	10.321	0.087	0.087	0.000	0.000	0.000	0.000
127	A	155	VAL	0	0.021	0.008	11.194	0.020	0.020	0.000	0.000	0.000	0.000
128	A	156	LEU	0	0.049	0.013	13.457	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	157	SER	0	-0.049	-0.027	9.324	0.009	0.009	0.000	0.000	0.000	0.000
130	A	158	LYS	1	0.829	0.899	10.449	-0.842	-0.842	0.000	0.000	0.000	0.000
131	A	159	ASP	-1	-0.744	-0.840	13.654	0.151	0.151	0.000	0.000	0.000	0.000
132	A	160	ARG	1	0.966	0.969	16.392	-0.157	-0.157	0.000	0.000	0.000	0.000
133	A	161	ASN	0	0.032	0.007	19.047	-0.023	-0.023	0.000	0.000	0.000	0.000
134	A	162	PHE	0	0.041	0.030	10.557	-0.022	-0.022	0.000	0.000	0.000	0.000
135	A	163	HIS	1	0.813	0.895	14.911	-0.247	-0.247	0.000	0.000	0.000	0.000
136	A	164	VAL	0	-0.029	-0.024	16.130	-0.024	-0.024	0.000	0.000	0.000	0.000
137	A	165	PHE	0	0.025	0.003	15.980	-0.019	-0.019	0.000	0.000	0.000	0.000
138	A	166	LEU	0	0.016	0.017	11.572	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	167	GLU	-1	-0.765	-0.871	15.561	0.127	0.127	0.000	0.000	0.000	0.000
140	A	168	TYR	0	-0.118	-0.045	17.343	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	169	ASP	-1	-0.870	-0.921	21.088	0.007	0.007	0.000	0.000	0.000	0.000
142	A	170	GLN	0	0.003	0.001	22.700	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	171	ASP	-1	-0.794	-0.885	24.655	0.025	0.025	0.000	0.000	0.000	0.000
144	A	172	LEU	0	-0.022	-0.013	21.631	0.006	0.006	0.000	0.000	0.000	0.000
145	A	173	SER	0	-0.047	-0.045	26.226	0.005	0.005	0.000	0.000	0.000	0.000
146	A	174	VAL	0	-0.005	-0.010	29.792	0.001	0.001	0.000	0.000	0.000	0.000
147	A	175	ARG	1	0.887	0.942	24.001	-0.094	-0.094	0.000	0.000	0.000	0.000
148	A	176	ARG	1	0.874	0.939	25.725	-0.032	-0.032	0.000	0.000	0.000	0.000
149	A	177	LYS	1	0.929	0.980	29.049	-0.036	-0.036	0.000	0.000	0.000	0.000
150	A	178	ASN	0	-0.013	0.008	30.186	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:29:PRO)