FMO DATABASE

FMODB ID: 39VNL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1189034.649421
FMO2-HF: Nuclear repulsion	1137336.094607
FMO2-HF: Total energy	-51698.554814
FMO2-MP2: Total energy	-51851.80483

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.
-27.329	-18.151	21.735	-11.833	-19.076	-0.091

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 : 0.037 / q_NPA : 0.003

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	-0.881	-0.923	1.902	-14.768	-15.465	9.764	-4.374	-4.693	-0.048
4	B	4	PHE	0	-0.032	-0.018	2.199	-0.556	0.787	2.156	-1.439	-2.060	0.005
5	B	5	ALA	0	-0.013	-0.003	5.398	0.378	0.511	-0.001	-0.011	-0.120	0.000
6	B	6	GLY	0	-0.031	-0.014	6.612	-0.027	-0.027	0.000	0.000	0.000	0.000
7	B	7	ILE	0	-0.036	0.005	8.000	0.035	0.035	0.000	0.000	0.000	0.000
8	B	8	LYS	1	0.838	0.909	9.908	0.161	0.161	0.000	0.000	0.000	0.000
9	B	9	TYR	0	0.037	0.008	7.413	-0.017	-0.017	0.000	0.000	0.000	0.000
10	B	10	LYS	1	0.881	0.931	12.743	0.195	0.195	0.000	0.000	0.000	0.000
11	B	11	LEU	0	-0.084	-0.029	16.061	-0.024	-0.024	0.000	0.000	0.000	0.000
12	B	12	ASP	-1	-0.846	-0.907	17.380	-0.210	-0.210	0.000	0.000	0.000	0.000
13	B	13	SER	0	-0.007	-0.018	18.223	0.015	0.015	0.000	0.000	0.000	0.000
14	B	14	GLN	0	0.060	0.033	18.398	-0.008	-0.008	0.000	0.000	0.000	0.000
15	B	15	THR	0	-0.036	-0.014	20.186	0.012	0.012	0.000	0.000	0.000	0.000
16	B	16	ASN	0	0.033	-0.004	21.372	0.005	0.005	0.000	0.000	0.000	0.000
17	B	17	PHE	0	0.072	0.021	18.929	0.005	0.005	0.000	0.000	0.000	0.000
18	B	18	GLU	-1	-0.837	-0.897	22.471	-0.036	-0.036	0.000	0.000	0.000	0.000
19	B	19	GLU	-1	-0.832	-0.922	25.638	-0.061	-0.061	0.000	0.000	0.000	0.000
20	B	20	TYR	0	0.008	0.003	19.341	0.005	0.005	0.000	0.000	0.000	0.000
21	B	21	MET	0	-0.017	-0.005	23.074	0.011	0.011	0.000	0.000	0.000	0.000
22	B	22	LYS	1	0.889	0.940	24.846	0.040	0.040	0.000	0.000	0.000	0.000
23	B	23	ALA	0	-0.027	-0.008	25.166	0.005	0.005	0.000	0.000	0.000	0.000
24	B	24	ILE	0	-0.051	-0.022	22.042	0.004	0.004	0.000	0.000	0.000	0.000
25	B	25	GLY	0	0.008	0.013	25.982	0.006	0.006	0.000	0.000	0.000	0.000
26	B	26	VAL	0	-0.005	0.012	25.179	0.002	0.002	0.000	0.000	0.000	0.000
27	B	27	GLY	0	0.044	0.028	28.523	-0.004	-0.004	0.000	0.000	0.000	0.000
28	B	28	ALA	0	-0.014	-0.033	31.005	-0.004	-0.004	0.000	0.000	0.000	0.000
29	B	29	ILE	0	0.008	-0.003	32.465	-0.005	-0.005	0.000	0.000	0.000	0.000
30	B	30	GLU	-1	-0.851	-0.926	28.662	-0.012	-0.012	0.000	0.000	0.000	0.000
31	B	31	ARG	1	0.773	0.870	27.474	0.027	0.027	0.000	0.000	0.000	0.000
32	B	32	LYS	1	0.967	0.975	27.621	0.030	0.030	0.000	0.000	0.000	0.000
33	B	33	ALA	0	0.036	0.028	28.879	-0.005	-0.005	0.000	0.000	0.000	0.000
34	B	34	GLY	0	0.021	0.008	24.914	-0.003	-0.003	0.000	0.000	0.000	0.000
35	B	35	LEU	0	-0.073	-0.034	24.006	-0.008	-0.008	0.000	0.000	0.000	0.000
36	B	36	ALA	0	-0.028	-0.003	26.009	-0.006	-0.006	0.000	0.000	0.000	0.000
37	B	37	LEU	0	-0.061	-0.022	22.611	-0.003	-0.003	0.000	0.000	0.000	0.000
38	B	38	SER	0	-0.022	-0.026	20.719	-0.014	-0.014	0.000	0.000	0.000	0.000
39	B	39	PRO	0	-0.013	0.002	16.700	-0.003	-0.003	0.000	0.000	0.000	0.000
40	B	40	VAL	0	0.010	0.007	14.555	-0.026	-0.026	0.000	0.000	0.000	0.000
41	B	41	ILE	0	-0.012	-0.004	9.927	0.037	0.037	0.000	0.000	0.000	0.000
42	B	42	GLU	-1	-0.813	-0.906	9.269	-0.139	-0.139	0.000	0.000	0.000	0.000
43	B	43	LEU	0	0.006	0.016	2.816	-0.621	0.016	0.405	-0.181	-0.862	0.000
44	B	44	GLU	-1	-0.840	-0.926	6.971	0.062	0.062	0.000	0.000	0.000	0.000
45	B	45	ILE	0	-0.020	-0.012	4.586	0.156	0.238	-0.001	-0.011	-0.070	0.000
46	B	46	LEU	0	-0.029	-0.023	7.896	-0.161	-0.161	0.000	0.000	0.000	0.000
47	B	47	ASP	-1	-0.836	-0.913	10.736	0.552	0.552	0.000	0.000	0.000	0.000
48	B	48	GLY	0	0.014	0.013	12.222	0.006	0.006	0.000	0.000	0.000	0.000
49	B	49	ASP	-1	-0.954	-0.983	8.596	1.351	1.351	0.000	0.000	0.000	0.000
50	B	50	LYS	1	0.809	0.894	8.375	-0.345	-0.345	0.000	0.000	0.000	0.000
51	B	51	PHE	0	0.004	0.016	2.545	-0.510	0.351	0.733	-0.356	-1.237	-0.002
52	B	52	LYS	1	0.810	0.892	7.486	-0.331	-0.331	0.000	0.000	0.000	0.000
53	B	53	LEU	0	0.006	0.023	6.518	-0.040	-0.040	0.000	0.000	0.000	0.000
54	B	54	THR	0	0.008	0.012	9.907	-0.022	-0.022	0.000	0.000	0.000	0.000
55	B	55	SER	0	0.013	-0.011	12.390	-0.049	-0.049	0.000	0.000	0.000	0.000
56	B	56	LYS	1	0.875	0.951	14.402	0.019	0.019	0.000	0.000	0.000	0.000
57	B	57	THR	0	0.006	-0.013	18.157	-0.020	-0.020	0.000	0.000	0.000	0.000
58	B	58	ALA	0	0.014	-0.002	21.435	0.007	0.007	0.000	0.000	0.000	0.000
59	B	59	ILE	0	0.003	0.002	24.658	0.005	0.005	0.000	0.000	0.000	0.000
60	B	60	LYS	1	0.920	0.972	21.510	-0.032	-0.032	0.000	0.000	0.000	0.000
61	B	61	ASN	0	0.009	0.018	19.308	-0.020	-0.020	0.000	0.000	0.000	0.000
62	B	62	THR	0	0.000	-0.007	16.647	0.008	0.008	0.000	0.000	0.000	0.000
63	B	63	GLU	-1	-0.879	-0.953	14.510	0.138	0.138	0.000	0.000	0.000	0.000
64	B	64	PHE	0	0.015	0.015	10.259	-0.011	-0.011	0.000	0.000	0.000	0.000
65	B	65	THR	0	0.037	0.005	11.759	0.038	0.038	0.000	0.000	0.000	0.000
66	B	66	PHE	0	-0.020	-0.004	5.779	-0.025	-0.025	0.000	0.000	0.000	0.000
67	B	67	LYS	1	0.906	0.944	9.149	-0.442	-0.442	0.000	0.000	0.000	0.000
68	B	68	LEU	0	-0.012	-0.019	3.798	-0.298	-0.108	0.002	-0.031	-0.161	0.000
69	B	69	GLY	0	-0.024	-0.027	8.041	-0.033	-0.033	0.000	0.000	0.000	0.000
70	B	70	GLU	-1	-0.885	-0.917	11.064	0.409	0.409	0.000	0.000	0.000	0.000
71	B	71	GLU	-1	-0.846	-0.917	12.978	0.191	0.191	0.000	0.000	0.000	0.000
72	B	72	PHE	0	-0.011	-0.009	11.347	0.010	0.010	0.000	0.000	0.000	0.000
73	B	73	ASP	-1	-0.842	-0.914	16.188	0.132	0.132	0.000	0.000	0.000	0.000
74	B	74	GLU	-1	-0.781	-0.863	14.962	0.139	0.139	0.000	0.000	0.000	0.000
75	B	75	GLU	-1	-0.934	-0.955	18.179	0.051	0.051	0.000	0.000	0.000	0.000
76	B	76	THR	0	-0.049	-0.061	19.156	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	77	LEU	0	-0.007	-0.023	19.705	-0.003	-0.003	0.000	0.000	0.000	0.000
78	B	78	ASP	-1	-0.812	-0.864	21.368	0.024	0.024	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.000	0.017	23.779	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	80	ARG	1	0.800	0.875	22.791	-0.033	-0.033	0.000	0.000	0.000	0.000
81	B	81	LYS	1	0.834	0.914	22.613	-0.124	-0.124	0.000	0.000	0.000	0.000
82	B	82	VAL	0	-0.010	-0.010	18.680	-0.004	-0.004	0.000	0.000	0.000	0.000
83	B	83	LYS	1	0.885	0.950	18.989	-0.146	-0.146	0.000	0.000	0.000	0.000
84	B	84	SER	0	-0.001	-0.039	14.342	-0.028	-0.028	0.000	0.000	0.000	0.000
85	B	85	THR	0	0.013	0.014	12.265	0.043	0.043	0.000	0.000	0.000	0.000
86	B	86	ILE	0	-0.018	-0.001	6.539	-0.057	-0.057	0.000	0.000	0.000	0.000
87	B	87	THR	0	0.026	0.031	7.086	0.154	0.154	0.000	0.000	0.000	0.000
88	B	88	GLN	0	-0.023	-0.022	2.721	-3.474	-0.830	1.105	-1.144	-2.605	-0.011
89	B	89	ASP	-1	-0.932	-0.942	5.548	-0.205	-0.205	0.000	0.000	0.000	0.000
90	B	90	GLY	0	0.023	0.012	6.608	-0.240	-0.240	0.000	0.000	0.000	0.000
91	B	91	PRO	0	0.012	-0.002	2.762	-0.397	0.309	0.090	-0.217	-0.578	0.000
92	B	92	ASN	0	-0.003	-0.015	2.071	-8.391	-7.206	6.037	-3.396	-3.826	-0.035
93	B	93	LYS	1	0.896	0.970	3.824	1.344	1.650	0.008	-0.025	-0.288	0.000
94	B	94	LEU	0	-0.040	-0.010	2.315	-1.213	-0.265	1.340	-0.399	-1.889	0.001
95	B	95	VAL	0	0.020	-0.003	4.923	-0.073	-0.045	-0.001	-0.006	-0.021	0.000
96	B	96	HIS	0	-0.047	-0.016	8.651	0.100	0.100	0.000	0.000	0.000	0.000
97	B	97	GLU	-1	-0.843	-0.919	10.723	0.092	0.092	0.000	0.000	0.000	0.000
98	B	98	GLN	0	-0.015	-0.010	14.382	0.012	0.012	0.000	0.000	0.000	0.000
99	B	99	LYS	1	0.853	0.913	17.137	-0.184	-0.184	0.000	0.000	0.000	0.000
100	B	100	GLY	0	-0.008	-0.012	20.465	-0.003	-0.003	0.000	0.000	0.000	0.000
101	B	101	ASP	-1	-0.843	-0.926	23.846	0.042	0.042	0.000	0.000	0.000	0.000
102	B	102	HIS	0	-0.037	-0.007	23.228	-0.004	-0.004	0.000	0.000	0.000	0.000
103	B	103	PRO	0	-0.002	0.013	20.918	0.000	0.000	0.000	0.000	0.000	0.000
104	B	104	THR	0	-0.041	-0.031	16.533	-0.021	-0.021	0.000	0.000	0.000	0.000
105	B	105	ILE	0	0.000	0.009	13.587	0.019	0.019	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.032	-0.020	10.888	-0.030	-0.030	0.000	0.000	0.000	0.000
107	B	107	ILE	0	-0.010	-0.006	8.891	0.020	0.020	0.000	0.000	0.000	0.000
108	B	108	ARG	1	0.887	0.930	6.026	-0.012	-0.012	0.000	0.000	0.000	0.000
109	B	109	GLU	-1	-0.829	-0.921	5.664	-0.772	-0.772	0.000	0.000	0.000	0.000
110	B	110	PHE	0	-0.030	-0.017	3.272	-0.480	0.332	0.098	-0.243	-0.666	-0.001
111	B	111	SER	0	0.040	0.010	5.640	-0.248	-0.248	0.000	0.000	0.000	0.000
112	B	112	LYS	1	0.913	0.953	6.992	1.689	1.689	0.000	0.000	0.000	0.000
113	B	113	GLU	-1	-0.876	-0.946	9.700	-0.627	-0.627	0.000	0.000	0.000	0.000
114	B	114	GLN	0	-0.050	-0.023	10.522	0.157	0.157	0.000	0.000	0.000	0.000
115	B	115	CYS	0	-0.034	0.003	6.959	-0.114	-0.114	0.000	0.000	0.000	0.000
116	B	116	VAL	0	-0.006	-0.010	9.097	0.099	0.099	0.000	0.000	0.000	0.000
117	B	117	ILE	0	0.016	0.001	10.027	-0.007	-0.007	0.000	0.000	0.000	0.000
118	B	118	THR	0	-0.014	-0.010	11.803	0.020	0.020	0.000	0.000	0.000	0.000
119	B	119	ILE	0	-0.014	-0.007	13.468	0.017	0.017	0.000	0.000	0.000	0.000
120	B	120	LYS	1	0.858	0.933	16.052	0.064	0.064	0.000	0.000	0.000	0.000
121	B	121	LEU	0	0.052	0.035	18.332	0.015	0.015	0.000	0.000	0.000	0.000
122	B	122	GLY	0	0.031	0.014	21.305	-0.003	-0.003	0.000	0.000	0.000	0.000
123	B	123	ASP	-1	-0.839	-0.938	22.822	-0.064	-0.064	0.000	0.000	0.000	0.000
124	B	124	LEU	0	-0.086	-0.013	22.249	-0.010	-0.010	0.000	0.000	0.000	0.000
125	B	125	VAL	0	0.040	0.004	18.380	0.001	0.001	0.000	0.000	0.000	0.000
126	B	126	ALA	0	-0.007	0.007	18.932	0.001	0.001	0.000	0.000	0.000	0.000
127	B	127	THR	0	0.012	0.019	16.248	-0.006	-0.006	0.000	0.000	0.000	0.000
128	B	128	ARG	1	0.849	0.924	15.005	0.113	0.113	0.000	0.000	0.000	0.000
129	B	129	ILE	0	0.016	0.008	14.029	-0.035	-0.035	0.000	0.000	0.000	0.000
130	B	130	TYR	0	0.052	0.025	12.237	0.044	0.044	0.000	0.000	0.000	0.000
131	B	131	LYS	1	0.885	0.924	12.941	0.195	0.195	0.000	0.000	0.000	0.000
132	B	132	ALA	0	-0.006	0.024	12.075	0.039	0.039	0.000	0.000	0.000	0.000
133	B	133	GLN	0	-0.039	-0.030	13.713	0.029	0.029	0.000	0.000	0.000	0.000

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