FMO DATABASE

FMODB ID: 6GGVZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1400920.889916
FMO2-HF: Nuclear repulsion	1340605.277928
FMO2-HF: Total energy	-60315.611988
FMO2-MP2: Total energy	-60493.366971

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.
-7.149	-3.368	3.446	-3.391	-3.837	-0.016

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 : 0.028 / q_NPA : 0.007

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	0.023	0.026	3.777	-3.897	-1.788	-0.009	-0.971	-1.129	0.004
4	A	32	GLN	0	-0.030	-0.016	2.341	-3.447	-1.787	3.456	-2.419	-2.698	-0.020
5	A	33	ILE	0	-0.014	-0.010	5.318	0.009	0.021	-0.001	-0.001	-0.010	0.000
6	A	34	ASP	-1	-0.853	-0.920	8.902	-0.345	-0.345	0.000	0.000	0.000	0.000
7	A	35	ILE	0	-0.043	-0.018	11.544	0.046	0.046	0.000	0.000	0.000	0.000
8	A	36	PRO	0	-0.015	0.017	14.756	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	37	ASP	-1	-0.872	-0.901	16.945	-0.088	-0.088	0.000	0.000	0.000	0.000
10	A	38	ALA	0	-0.002	-0.023	20.241	0.010	0.010	0.000	0.000	0.000	0.000
11	A	39	LEU	0	0.024	0.015	22.858	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	40	SER	0	-0.032	0.006	26.448	0.007	0.007	0.000	0.000	0.000	0.000
13	A	41	GLU	-1	-0.862	-0.941	29.459	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	42	ARG	1	0.864	0.927	32.109	0.011	0.011	0.000	0.000	0.000	0.000
15	A	43	ASP	-1	-0.855	-0.936	33.817	0.005	0.005	0.000	0.000	0.000	0.000
16	A	44	LYS	1	0.873	0.951	29.653	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	45	VAL	0	0.015	0.003	24.786	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	46	LYS	1	0.878	0.942	24.515	0.009	0.009	0.000	0.000	0.000	0.000
19	A	47	PHE	0	0.001	-0.013	19.252	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	48	THR	0	0.003	-0.024	17.303	0.018	0.018	0.000	0.000	0.000	0.000
21	A	49	VAL	0	-0.028	-0.019	14.021	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	50	HIS	1	0.776	0.860	11.457	0.320	0.320	0.000	0.000	0.000	0.000
23	A	51	THR	0	0.029	0.007	8.979	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	52	LYS	1	0.927	0.965	7.222	0.776	0.776	0.000	0.000	0.000	0.000
25	A	53	THR	0	0.001	-0.023	6.383	-0.125	-0.125	0.000	0.000	0.000	0.000
26	A	54	THR	0	-0.002	-0.009	5.232	0.056	0.056	0.000	0.000	0.000	0.000
27	A	55	LEU	0	-0.040	-0.015	7.107	0.138	0.138	0.000	0.000	0.000	0.000
28	A	56	SER	0	0.033	0.019	9.753	-0.066	-0.066	0.000	0.000	0.000	0.000
29	A	57	THR	0	-0.017	-0.011	12.580	0.007	0.007	0.000	0.000	0.000	0.000
30	A	58	PHE	0	-0.060	-0.032	10.767	0.004	0.004	0.000	0.000	0.000	0.000
31	A	59	GLN	0	-0.052	-0.017	14.386	-0.037	-0.037	0.000	0.000	0.000	0.000
32	A	60	SER	0	0.021	0.006	15.423	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	61	PRO	0	0.009	0.012	11.633	0.027	0.027	0.000	0.000	0.000	0.000
34	A	62	GLU	-1	-0.858	-0.926	10.721	-0.440	-0.440	0.000	0.000	0.000	0.000
35	A	63	PHE	0	-0.037	-0.009	12.304	0.036	0.036	0.000	0.000	0.000	0.000
36	A	64	SER	0	0.017	-0.008	14.100	-0.028	-0.028	0.000	0.000	0.000	0.000
37	A	65	VAL	0	0.018	0.048	16.663	0.009	0.009	0.000	0.000	0.000	0.000
38	A	66	THR	0	0.020	0.008	19.080	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	67	ARG	1	0.758	0.861	19.020	-0.043	-0.043	0.000	0.000	0.000	0.000
40	A	68	GLN	0	0.007	0.001	21.886	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	69	HIS	0	0.063	0.029	23.366	0.006	0.006	0.000	0.000	0.000	0.000
42	A	70	GLU	-1	-0.863	-0.948	24.430	0.035	0.035	0.000	0.000	0.000	0.000
43	A	71	ASP	-1	-0.825	-0.911	22.342	0.057	0.057	0.000	0.000	0.000	0.000
44	A	72	PHE	0	-0.032	-0.018	17.084	0.017	0.017	0.000	0.000	0.000	0.000
45	A	73	VAL	0	-0.029	-0.011	21.469	0.015	0.015	0.000	0.000	0.000	0.000
46	A	74	TRP	0	0.032	0.014	21.401	0.010	0.010	0.000	0.000	0.000	0.000
47	A	75	LEU	0	-0.015	0.042	16.636	0.011	0.011	0.000	0.000	0.000	0.000
48	A	76	HIS	0	-0.014	-0.020	20.235	0.011	0.011	0.000	0.000	0.000	0.000
49	A	77	ASP	-1	-0.867	-0.938	21.411	0.105	0.105	0.000	0.000	0.000	0.000
50	A	78	THR	0	-0.052	-0.061	22.674	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	79	LEU	0	-0.081	-0.028	17.291	0.014	0.014	0.000	0.000	0.000	0.000
52	A	80	THR	0	0.012	-0.012	21.531	0.007	0.007	0.000	0.000	0.000	0.000
53	A	81	GLU	-1	-0.976	-0.969	23.946	0.091	0.091	0.000	0.000	0.000	0.000
54	A	82	THR	0	-0.071	-0.026	22.867	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	83	THR	0	0.029	-0.007	24.794	0.008	0.008	0.000	0.000	0.000	0.000
56	A	84	ASP	-1	-0.931	-0.959	23.312	0.181	0.181	0.000	0.000	0.000	0.000
57	A	85	TYR	0	-0.152	-0.108	19.111	0.032	0.032	0.000	0.000	0.000	0.000
58	A	86	ALA	0	0.025	0.022	22.213	0.003	0.003	0.000	0.000	0.000	0.000
59	A	87	GLY	0	0.005	0.002	24.024	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	88	LEU	0	-0.063	-0.020	17.791	0.011	0.011	0.000	0.000	0.000	0.000
61	A	89	ILE	0	-0.020	-0.018	17.086	-0.019	-0.019	0.000	0.000	0.000	0.000
62	A	90	ILE	0	0.002	0.010	16.856	0.037	0.037	0.000	0.000	0.000	0.000
63	A	91	PRO	0	-0.069	-0.025	14.623	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	92	PRO	0	0.029	0.001	17.573	0.000	0.000	0.000	0.000	0.000	0.000
65	A	93	ALA	0	0.038	0.023	19.622	0.001	0.001	0.000	0.000	0.000	0.000
66	A	94	PRO	0	-0.013	0.006	19.502	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	95	THR	0	0.026	0.002	21.936	0.000	0.000	0.000	0.000	0.000	0.000
68	A	96	LYS	1	0.938	0.961	25.289	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	97	PRO	0	-0.042	-0.006	25.573	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	98	ASP	-1	-0.897	-0.958	27.779	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	99	PHE	0	0.034	-0.003	27.044	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	100	ASP	-1	-0.881	-0.909	32.642	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	101	GLY	0	0.054	0.027	36.075	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	102	PRO	0	0.028	0.003	33.128	0.000	0.000	0.000	0.000	0.000	0.000
75	A	103	ARG	1	0.887	0.927	35.432	0.003	0.003	0.000	0.000	0.000	0.000
76	A	104	GLU	-1	-0.980	-0.983	37.053	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	105	LYS	1	0.895	0.936	38.874	0.016	0.016	0.000	0.000	0.000	0.000
78	A	106	MET	0	0.028	0.012	35.740	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	107	GLN	0	-0.026	-0.013	39.640	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	108	LYS	1	0.960	0.983	42.014	0.011	0.011	0.000	0.000	0.000	0.000
81	A	109	LEU	0	-0.062	-0.023	40.649	0.000	0.000	0.000	0.000	0.000	0.000
82	A	110	GLY	0	-0.017	-0.015	43.365	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	111	GLU	-1	-0.879	-0.942	44.449	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	112	GLY	0	-0.035	-0.005	47.709	0.000	0.000	0.000	0.000	0.000	0.000
85	A	113	GLU	-1	-0.962	-0.978	46.077	-0.021	-0.021	0.000	0.000	0.000	0.000
86	A	114	GLY	0	-0.035	-0.013	48.408	0.000	0.000	0.000	0.000	0.000	0.000
87	A	115	SER	0	-0.048	-0.037	51.933	0.000	0.000	0.000	0.000	0.000	0.000
88	A	116	MET	0	-0.069	0.044	46.213	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	117	THR	0	0.037	0.022	50.836	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	118	LYS	1	0.973	0.962	48.643	0.023	0.023	0.000	0.000	0.000	0.000
91	A	119	GLU	-1	-0.907	-0.959	47.843	-0.028	-0.028	0.000	0.000	0.000	0.000
92	A	120	GLU	-1	-0.900	-0.966	46.524	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	121	PHE	0	0.047	-0.014	42.800	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	122	ALA	0	-0.004	-0.027	41.872	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	123	LYS	1	0.846	0.944	41.034	0.023	0.023	0.000	0.000	0.000	0.000
96	A	124	MET	0	0.087	0.043	41.133	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	125	LYS	1	0.932	0.980	37.762	0.036	0.036	0.000	0.000	0.000	0.000
98	A	126	GLN	0	0.000	0.009	36.137	0.001	0.001	0.000	0.000	0.000	0.000
99	A	127	GLU	-1	-0.931	-0.970	35.970	-0.031	-0.031	0.000	0.000	0.000	0.000
100	A	128	LEU	0	-0.012	0.012	35.897	0.000	0.000	0.000	0.000	0.000	0.000
101	A	129	GLU	-1	-0.935	-0.982	32.865	-0.047	-0.047	0.000	0.000	0.000	0.000
102	A	130	ALA	0	-0.013	-0.007	31.703	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	131	GLU	-1	-0.894	-0.944	31.609	-0.024	-0.024	0.000	0.000	0.000	0.000
104	A	132	TYR	0	0.012	-0.015	30.304	0.002	0.002	0.000	0.000	0.000	0.000
105	A	133	LEU	0	-0.032	-0.007	26.021	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	134	ALA	0	-0.016	-0.009	26.629	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	135	VAL	0	-0.023	-0.002	26.929	0.000	0.000	0.000	0.000	0.000	0.000
108	A	136	PHE	0	0.035	-0.004	24.337	0.002	0.002	0.000	0.000	0.000	0.000
109	A	137	LYS	1	0.970	0.984	21.781	0.097	0.097	0.000	0.000	0.000	0.000
110	A	138	LYS	1	0.963	0.996	21.369	0.014	0.014	0.000	0.000	0.000	0.000
111	A	139	THR	0	0.001	-0.014	21.819	0.007	0.007	0.000	0.000	0.000	0.000
112	A	140	VAL	0	0.080	0.046	17.882	0.012	0.012	0.000	0.000	0.000	0.000
113	A	141	SER	0	-0.006	0.013	17.276	0.002	0.002	0.000	0.000	0.000	0.000
114	A	142	THR	0	-0.011	-0.017	16.963	0.007	0.007	0.000	0.000	0.000	0.000
115	A	143	HIS	1	0.815	0.891	17.951	0.008	0.008	0.000	0.000	0.000	0.000
116	A	144	GLU	-1	-0.817	-0.903	12.431	-0.158	-0.158	0.000	0.000	0.000	0.000
117	A	145	VAL	0	0.026	0.011	12.868	0.028	0.028	0.000	0.000	0.000	0.000
118	A	146	PHE	0	-0.028	-0.018	13.161	0.051	0.051	0.000	0.000	0.000	0.000
119	A	147	LEU	0	0.022	0.009	12.482	0.054	0.054	0.000	0.000	0.000	0.000
120	A	148	GLN	0	0.003	0.003	8.761	0.134	0.134	0.000	0.000	0.000	0.000
121	A	149	ARG	1	0.921	0.970	8.638	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	150	LEU	0	-0.007	0.008	10.924	0.086	0.086	0.000	0.000	0.000	0.000
123	A	151	SER	0	-0.068	-0.043	7.074	0.086	0.086	0.000	0.000	0.000	0.000
124	A	152	SER	0	-0.030	-0.013	6.379	0.449	0.449	0.000	0.000	0.000	0.000
125	A	153	HIS	0	0.076	0.055	7.272	0.024	0.024	0.000	0.000	0.000	0.000
126	A	154	PRO	0	0.000	0.011	10.319	0.092	0.092	0.000	0.000	0.000	0.000
127	A	155	VAL	0	-0.013	-0.016	11.264	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	156	LEU	0	0.046	0.008	13.630	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	157	SER	0	-0.059	-0.023	9.647	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	158	LYS	1	0.892	0.940	10.295	-0.945	-0.945	0.000	0.000	0.000	0.000
131	A	159	ASP	-1	-0.755	-0.852	13.947	0.190	0.190	0.000	0.000	0.000	0.000
132	A	160	ARG	1	0.971	0.964	16.766	-0.178	-0.178	0.000	0.000	0.000	0.000
133	A	161	ASN	0	0.002	-0.004	19.370	-0.031	-0.031	0.000	0.000	0.000	0.000
134	A	162	PHE	0	0.043	0.031	10.971	-0.029	-0.029	0.000	0.000	0.000	0.000
135	A	163	HIS	1	0.807	0.884	15.202	-0.274	-0.274	0.000	0.000	0.000	0.000
136	A	164	VAL	0	-0.028	-0.023	16.351	-0.034	-0.034	0.000	0.000	0.000	0.000
137	A	165	PHE	0	0.017	-0.004	16.160	-0.027	-0.027	0.000	0.000	0.000	0.000
138	A	166	LEU	0	0.017	0.015	11.619	-0.029	-0.029	0.000	0.000	0.000	0.000
139	A	167	GLU	-1	-0.761	-0.864	15.601	0.106	0.106	0.000	0.000	0.000	0.000
140	A	168	TYR	0	-0.114	-0.044	17.377	-0.017	-0.017	0.000	0.000	0.000	0.000
141	A	169	ASP	-1	-0.884	-0.921	21.123	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	170	GLN	0	-0.013	-0.010	22.728	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	171	ASP	-1	-0.828	-0.927	24.689	0.032	0.032	0.000	0.000	0.000	0.000
144	A	172	LEU	0	-0.036	-0.017	21.743	0.007	0.007	0.000	0.000	0.000	0.000
145	A	173	SER	0	-0.019	-0.002	26.267	0.007	0.007	0.000	0.000	0.000	0.000
146	A	174	VAL	0	0.023	0.003	29.833	0.002	0.002	0.000	0.000	0.000	0.000
147	A	175	ARG	1	0.928	0.960	24.777	-0.105	-0.105	0.000	0.000	0.000	0.000
148	A	176	ARG	1	0.939	0.983	25.998	-0.048	-0.048	0.000	0.000	0.000	0.000
149	A	177	LYS	1	0.933	0.985	29.257	-0.045	-0.045	0.000	0.000	0.000	0.000
150	A	178	ASN	0	-0.021	0.000	29.963	-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)