FMO DATABASE

FMODB ID: LZ3L9

Calculation Name: 1FTP-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FTP

Chain ID: B

ChEMBL ID:

UniProt ID: P41496

Base Structure: X-ray

Registration Date: 2023-09-19

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	133
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1189944.585109
FMO2-HF: Nuclear repulsion	1138245.248072
FMO2-HF: Total energy	-51699.337036
FMO2-MP2: Total energy	-51852.618308

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(B:1:VAL)

Summations of interaction energy for fragment #1(B:1:VAL)

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.
-26.588	-13.136	17.938	-11.039	-20.346	-0.087

Interaction energy analysis for fragmet #1(B:1:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.014

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	B	3	GLU	-1	-0.879	-0.931	2.035	-14.586	-12.947	6.667	-3.701	-4.605	-0.045
4	B	4	PHE	0	-0.031	-0.023	2.237	-0.577	0.789	1.978	-1.253	-2.091	0.004
5	B	5	ALA	0	0.004	0.014	5.146	0.389	0.511	-0.001	-0.010	-0.111	0.000
6	B	6	GLY	0	-0.031	-0.009	6.715	-0.052	-0.052	0.000	0.000	0.000	0.000
7	B	7	ILE	0	-0.046	-0.015	7.750	0.045	0.045	0.000	0.000	0.000	0.000
8	B	8	LYS	1	0.839	0.916	9.616	0.136	0.136	0.000	0.000	0.000	0.000
9	B	9	TYR	0	0.020	-0.008	7.409	-0.026	-0.026	0.000	0.000	0.000	0.000
10	B	10	LYS	1	0.861	0.928	12.781	0.198	0.198	0.000	0.000	0.000	0.000
11	B	11	LEU	0	-0.045	-0.014	16.303	-0.024	-0.024	0.000	0.000	0.000	0.000
12	B	12	ASP	-1	-0.845	-0.893	17.539	-0.221	-0.221	0.000	0.000	0.000	0.000
13	B	13	SER	0	0.001	-0.024	18.583	0.016	0.016	0.000	0.000	0.000	0.000
14	B	14	GLN	0	0.052	0.025	18.623	-0.009	-0.009	0.000	0.000	0.000	0.000
15	B	15	THR	0	-0.041	-0.018	20.292	0.011	0.011	0.000	0.000	0.000	0.000
16	B	16	ASN	0	0.038	-0.001	21.267	0.004	0.004	0.000	0.000	0.000	0.000
17	B	17	PHE	0	0.078	0.030	18.726	0.006	0.006	0.000	0.000	0.000	0.000
18	B	18	GLU	-1	-0.793	-0.876	22.740	-0.036	-0.036	0.000	0.000	0.000	0.000
19	B	19	GLU	-1	-0.862	-0.944	25.794	-0.068	-0.068	0.000	0.000	0.000	0.000
20	B	20	TYR	0	0.040	0.012	19.411	0.005	0.005	0.000	0.000	0.000	0.000
21	B	21	MET	0	-0.028	-0.008	22.982	0.012	0.012	0.000	0.000	0.000	0.000
22	B	22	LYS	1	0.906	0.953	24.745	0.044	0.044	0.000	0.000	0.000	0.000
23	B	23	ALA	0	-0.030	-0.009	25.387	0.005	0.005	0.000	0.000	0.000	0.000
24	B	24	ILE	0	-0.015	-0.006	21.947	0.004	0.004	0.000	0.000	0.000	0.000
25	B	25	GLY	0	0.002	0.014	25.805	0.007	0.007	0.000	0.000	0.000	0.000
26	B	26	VAL	0	-0.013	0.001	25.214	0.002	0.002	0.000	0.000	0.000	0.000
27	B	27	GLY	0	0.060	0.036	28.566	-0.005	-0.005	0.000	0.000	0.000	0.000
28	B	28	ALA	0	-0.024	-0.033	31.037	-0.004	-0.004	0.000	0.000	0.000	0.000
29	B	29	ILE	0	-0.002	0.010	32.945	-0.005	-0.005	0.000	0.000	0.000	0.000
30	B	30	GLU	-1	-0.840	-0.927	29.033	-0.014	-0.014	0.000	0.000	0.000	0.000
31	B	31	ARG	1	0.789	0.872	27.128	0.028	0.028	0.000	0.000	0.000	0.000
32	B	32	LYS	1	0.895	0.937	27.312	0.035	0.035	0.000	0.000	0.000	0.000
33	B	33	ALA	0	0.018	0.012	28.666	-0.005	-0.005	0.000	0.000	0.000	0.000
34	B	34	GLY	0	0.010	-0.008	24.535	-0.004	-0.004	0.000	0.000	0.000	0.000
35	B	35	LEU	0	-0.083	-0.042	23.643	-0.010	-0.010	0.000	0.000	0.000	0.000
36	B	36	ALA	0	-0.008	0.008	25.709	-0.008	-0.008	0.000	0.000	0.000	0.000
37	B	37	LEU	0	-0.050	-0.008	22.590	-0.004	-0.004	0.000	0.000	0.000	0.000
38	B	38	SER	0	0.005	-0.010	21.256	-0.015	-0.015	0.000	0.000	0.000	0.000
39	B	39	PRO	0	-0.016	-0.001	17.004	-0.004	-0.004	0.000	0.000	0.000	0.000
40	B	40	VAL	0	0.022	0.015	14.635	-0.027	-0.027	0.000	0.000	0.000	0.000
41	B	41	ILE	0	-0.021	-0.003	9.914	0.041	0.041	0.000	0.000	0.000	0.000
42	B	42	GLU	-1	-0.774	-0.873	9.626	-0.131	-0.131	0.000	0.000	0.000	0.000
43	B	43	LEU	0	0.006	0.025	2.922	-0.556	0.077	0.200	-0.145	-0.688	0.000
44	B	44	GLU	-1	-0.822	-0.918	7.255	0.070	0.070	0.000	0.000	0.000	0.000
45	B	45	ILE	0	-0.013	-0.011	4.617	0.224	0.294	-0.001	-0.010	-0.058	0.000
46	B	46	LEU	0	0.005	0.003	8.248	-0.202	-0.202	0.000	0.000	0.000	0.000
47	B	47	ASP	-1	-0.831	-0.903	11.261	0.649	0.649	0.000	0.000	0.000	0.000
48	B	48	GLY	0	0.029	0.018	11.718	0.024	0.024	0.000	0.000	0.000	0.000
49	B	49	ASP	-1	-0.860	-0.934	7.986	2.283	2.283	0.000	0.000	0.000	0.000
50	B	50	LYS	1	0.798	0.892	8.508	-0.462	-0.462	0.000	0.000	0.000	0.000
51	B	51	PHE	0	0.020	0.010	2.355	-0.429	0.163	1.385	-0.423	-1.553	-0.001
52	B	52	LYS	1	0.781	0.878	7.310	-0.416	-0.416	0.000	0.000	0.000	0.000
53	B	53	LEU	0	-0.015	0.006	6.619	-0.037	-0.037	0.000	0.000	0.000	0.000
54	B	54	THR	0	-0.008	-0.001	9.926	-0.025	-0.025	0.000	0.000	0.000	0.000
55	B	55	SER	0	0.027	-0.002	12.278	-0.058	-0.058	0.000	0.000	0.000	0.000
56	B	56	LYS	1	0.837	0.912	13.957	0.005	0.005	0.000	0.000	0.000	0.000
57	B	57	THR	0	-0.016	-0.042	17.935	-0.023	-0.023	0.000	0.000	0.000	0.000
58	B	58	ALA	0	0.010	0.000	21.431	0.009	0.009	0.000	0.000	0.000	0.000
59	B	59	ILE	0	-0.015	0.000	24.663	0.004	0.004	0.000	0.000	0.000	0.000
60	B	60	LYS	1	0.886	0.938	21.573	-0.044	-0.044	0.000	0.000	0.000	0.000
61	B	61	ASN	0	0.000	0.030	19.330	-0.023	-0.023	0.000	0.000	0.000	0.000
62	B	62	THR	0	0.022	0.001	17.379	0.009	0.009	0.000	0.000	0.000	0.000
63	B	63	GLU	-1	-0.865	-0.934	14.218	0.168	0.168	0.000	0.000	0.000	0.000
64	B	64	PHE	0	0.018	0.021	10.371	-0.012	-0.012	0.000	0.000	0.000	0.000
65	B	65	THR	0	0.025	0.001	11.483	0.043	0.043	0.000	0.000	0.000	0.000
66	B	66	PHE	0	-0.011	-0.001	5.839	-0.044	-0.044	0.000	0.000	0.000	0.000
67	B	67	LYS	1	0.879	0.919	8.892	-0.586	-0.586	0.000	0.000	0.000	0.000
68	B	68	LEU	0	-0.014	-0.010	3.777	-0.342	-0.096	0.005	-0.051	-0.201	0.000
69	B	69	GLY	0	-0.008	-0.007	7.894	-0.051	-0.051	0.000	0.000	0.000	0.000
70	B	70	GLU	-1	-0.882	-0.913	11.100	0.510	0.510	0.000	0.000	0.000	0.000
71	B	71	GLU	-1	-0.814	-0.887	12.763	0.212	0.212	0.000	0.000	0.000	0.000
72	B	72	PHE	0	-0.032	-0.018	11.257	0.021	0.021	0.000	0.000	0.000	0.000
73	B	73	ASP	-1	-0.803	-0.909	15.955	0.154	0.154	0.000	0.000	0.000	0.000
74	B	74	GLU	-1	-0.811	-0.878	15.037	0.172	0.172	0.000	0.000	0.000	0.000
75	B	75	GLU	-1	-0.879	-0.923	18.131	0.062	0.062	0.000	0.000	0.000	0.000
76	B	76	THR	0	-0.030	-0.043	19.185	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	77	LEU	0	-0.024	-0.021	19.846	-0.004	-0.004	0.000	0.000	0.000	0.000
78	B	78	ASP	-1	-0.811	-0.867	21.482	0.026	0.026	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.001	0.009	23.849	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	80	ARG	1	0.812	0.877	22.965	-0.038	-0.038	0.000	0.000	0.000	0.000
81	B	81	LYS	1	0.832	0.922	22.657	-0.145	-0.145	0.000	0.000	0.000	0.000
82	B	82	VAL	0	-0.007	-0.008	19.004	-0.005	-0.005	0.000	0.000	0.000	0.000
83	B	83	LYS	1	0.831	0.911	18.866	-0.179	-0.179	0.000	0.000	0.000	0.000
84	B	84	SER	0	-0.006	-0.034	14.264	-0.036	-0.036	0.000	0.000	0.000	0.000
85	B	85	THR	0	-0.013	-0.025	12.139	0.050	0.050	0.000	0.000	0.000	0.000
86	B	86	ILE	0	-0.008	0.004	6.293	-0.059	-0.059	0.000	0.000	0.000	0.000
87	B	87	THR	0	0.001	0.007	6.945	0.194	0.194	0.000	0.000	0.000	0.000
88	B	88	GLN	0	0.002	-0.009	2.718	-5.916	-3.117	2.125	-1.492	-3.433	-0.015
89	B	89	ASP	-1	-0.939	-0.965	5.189	-0.270	-0.262	-0.001	-0.003	-0.003	0.000
90	B	90	GLY	0	0.045	0.027	6.597	-0.100	-0.100	0.000	0.000	0.000	0.000
91	B	91	PRO	0	-0.001	-0.008	2.699	-0.807	0.028	0.111	-0.290	-0.655	0.000
92	B	92	ASN	0	-0.033	-0.038	2.432	-5.775	-2.927	3.839	-2.917	-3.770	-0.029
93	B	93	LYS	1	0.861	0.939	3.601	1.438	1.754	0.021	0.011	-0.348	0.000
94	B	94	LEU	0	-0.030	-0.021	2.298	-1.599	-0.452	1.529	-0.513	-2.162	0.000
95	B	95	VAL	0	0.018	0.020	4.859	-0.007	0.021	-0.001	-0.005	-0.021	0.000
96	B	96	HIS	0	-0.049	-0.021	8.659	0.120	0.120	0.000	0.000	0.000	0.000
97	B	97	GLU	-1	-0.817	-0.882	10.882	0.113	0.113	0.000	0.000	0.000	0.000
98	B	98	GLN	0	-0.025	-0.023	14.498	0.017	0.017	0.000	0.000	0.000	0.000
99	B	99	LYS	1	0.824	0.899	17.181	-0.217	-0.217	0.000	0.000	0.000	0.000
100	B	100	GLY	0	0.007	-0.004	20.386	0.001	0.001	0.000	0.000	0.000	0.000
101	B	101	ASP	-1	-0.845	-0.922	23.975	0.047	0.047	0.000	0.000	0.000	0.000
102	B	102	HIS	0	-0.016	0.001	23.308	-0.004	-0.004	0.000	0.000	0.000	0.000
103	B	103	PRO	0	-0.014	0.008	21.245	0.001	0.001	0.000	0.000	0.000	0.000
104	B	104	THR	0	-0.029	-0.023	16.813	-0.023	-0.023	0.000	0.000	0.000	0.000
105	B	105	ILE	0	-0.017	-0.004	13.729	0.021	0.021	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.025	-0.012	10.866	-0.034	-0.034	0.000	0.000	0.000	0.000
107	B	107	ILE	0	-0.002	-0.009	8.955	0.022	0.022	0.000	0.000	0.000	0.000
108	B	108	ARG	1	0.866	0.924	5.955	0.010	0.010	0.000	0.000	0.000	0.000
109	B	109	GLU	-1	-0.783	-0.876	5.904	-1.062	-1.062	0.000	0.000	0.000	0.000
110	B	110	PHE	0	-0.006	-0.015	3.536	-0.472	0.331	0.082	-0.237	-0.647	-0.001
111	B	111	SER	0	0.032	0.012	5.738	-0.141	-0.141	0.000	0.000	0.000	0.000
112	B	112	LYS	1	0.895	0.939	6.516	1.885	1.885	0.000	0.000	0.000	0.000
113	B	113	GLU	-1	-0.849	-0.921	10.079	-0.691	-0.691	0.000	0.000	0.000	0.000
114	B	114	GLN	0	-0.038	-0.028	10.824	0.156	0.156	0.000	0.000	0.000	0.000
115	B	115	CYS	0	-0.047	0.004	7.444	-0.109	-0.109	0.000	0.000	0.000	0.000
116	B	116	VAL	0	-0.005	-0.005	9.367	0.106	0.106	0.000	0.000	0.000	0.000
117	B	117	ILE	0	0.014	0.002	9.844	-0.037	-0.037	0.000	0.000	0.000	0.000
118	B	118	THR	0	0.015	0.007	11.724	0.037	0.037	0.000	0.000	0.000	0.000
119	B	119	ILE	0	0.014	0.004	13.169	0.014	0.014	0.000	0.000	0.000	0.000
120	B	120	LYS	1	0.800	0.884	15.925	0.069	0.069	0.000	0.000	0.000	0.000
121	B	121	LEU	0	0.052	0.040	18.588	0.015	0.015	0.000	0.000	0.000	0.000
122	B	122	GLY	0	0.037	0.021	21.486	-0.003	-0.003	0.000	0.000	0.000	0.000
123	B	123	ASP	-1	-0.835	-0.913	22.898	-0.070	-0.070	0.000	0.000	0.000	0.000
124	B	124	LEU	0	-0.070	-0.012	22.560	-0.010	-0.010	0.000	0.000	0.000	0.000
125	B	125	VAL	0	0.021	0.008	18.536	0.001	0.001	0.000	0.000	0.000	0.000
126	B	126	ALA	0	-0.004	0.004	18.917	0.005	0.005	0.000	0.000	0.000	0.000
127	B	127	THR	0	-0.005	-0.001	16.080	-0.016	-0.016	0.000	0.000	0.000	0.000
128	B	128	ARG	1	0.863	0.927	15.123	0.131	0.131	0.000	0.000	0.000	0.000
129	B	129	ILE	0	0.014	0.024	14.165	-0.041	-0.041	0.000	0.000	0.000	0.000
130	B	130	TYR	0	0.031	0.009	12.315	0.054	0.054	0.000	0.000	0.000	0.000
131	B	131	LYS	1	0.861	0.921	12.896	0.211	0.211	0.000	0.000	0.000	0.000
132	B	132	ALA	0	0.009	0.012	12.182	0.044	0.044	0.000	0.000	0.000	0.000
133	B	133	GLN	0	-0.042	-0.022	13.772	0.034	0.034	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:VAL)