FMO DATABASE

FMODB ID: G5Y51

Calculation Name: 1T6T-1-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T6T

Chain ID: 1

ChEMBL ID:

UniProt ID: O67859

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	108
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-929156.547888
FMO2-HF: Nuclear repulsion	885456.107737
FMO2-HF: Total energy	-43700.440151
FMO2-MP2: Total energy	-43830.301126

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(1:5:PRO)

Summations of interaction energy for fragment #1(1:5: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.
-6.031	2.18	10.424	-5.578	-13.055	-0.023

Interaction energy analysis for fragmet #1(1:5:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : -0.006

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	1	7	ASN	0	0.006	0.003	3.306	-1.227	0.792	0.005	-0.905	-1.119	0.001
4	1	8	LEU	0	0.113	0.045	2.870	-1.612	-0.347	0.313	-0.653	-0.924	-0.008
5	1	9	SER	0	0.049	0.024	5.218	0.059	0.154	-0.001	-0.003	-0.091	0.000
6	1	10	GLU	-1	-0.839	-0.903	2.396	-1.382	0.055	1.523	-1.245	-1.714	-0.005
7	1	11	TRP	0	-0.018	-0.018	2.255	-1.976	-0.556	3.919	-1.908	-3.431	-0.003
8	1	12	ILE	0	0.002	0.006	3.241	1.009	-0.110	0.124	1.258	-0.264	0.000
9	1	13	LYS	1	0.830	0.910	5.184	-0.507	-0.507	0.000	0.000	0.000	0.000
10	1	14	GLU	-1	-0.799	-0.901	2.903	-0.310	0.707	0.256	-0.243	-1.029	-0.002
11	1	15	LEU	0	0.027	0.029	5.091	0.118	0.118	0.000	0.000	0.000	0.000
12	1	16	LYS	1	0.819	0.911	6.707	0.216	0.216	0.000	0.000	0.000	0.000
13	1	17	LYS	1	0.871	0.933	8.275	-0.131	-0.131	0.000	0.000	0.000	0.000
14	1	18	ALA	0	0.043	0.010	7.848	0.036	0.036	0.000	0.000	0.000	0.000
15	1	19	SER	0	-0.069	-0.037	9.729	0.038	0.038	0.000	0.000	0.000	0.000
16	1	20	ARG	1	0.836	0.913	12.366	0.080	0.080	0.000	0.000	0.000	0.000
17	1	21	GLU	-1	-0.835	-0.899	12.008	0.088	0.088	0.000	0.000	0.000	0.000
18	1	22	ALA	0	-0.035	-0.013	12.727	0.004	0.004	0.000	0.000	0.000	0.000
19	1	23	VAL	0	-0.004	0.021	14.390	-0.013	-0.013	0.000	0.000	0.000	0.000
20	1	24	ILE	0	-0.029	-0.021	10.940	-0.021	-0.021	0.000	0.000	0.000	0.000
21	1	25	LEU	0	0.016	0.012	14.259	0.028	0.028	0.000	0.000	0.000	0.000
22	1	26	VAL	0	-0.008	-0.008	14.700	-0.036	-0.036	0.000	0.000	0.000	0.000
23	1	27	GLU	-1	-0.772	-0.853	17.184	-0.127	-0.127	0.000	0.000	0.000	0.000
24	1	28	GLY	0	0.105	0.053	20.137	0.019	0.019	0.000	0.000	0.000	0.000
25	1	29	LYS	1	0.953	0.952	20.416	0.091	0.091	0.000	0.000	0.000	0.000
26	1	30	ASN	0	-0.062	-0.038	21.497	0.012	0.012	0.000	0.000	0.000	0.000
27	1	31	ASP	-1	-0.742	-0.875	16.409	-0.234	-0.234	0.000	0.000	0.000	0.000
28	1	32	LYS	1	0.823	0.908	16.396	0.107	0.107	0.000	0.000	0.000	0.000
29	1	33	LYS	1	0.916	0.958	17.953	0.127	0.127	0.000	0.000	0.000	0.000
30	1	34	ALA	0	-0.002	-0.007	15.953	0.009	0.009	0.000	0.000	0.000	0.000
31	1	35	LEU	0	0.055	0.021	11.290	-0.007	-0.007	0.000	0.000	0.000	0.000
32	1	36	SER	0	-0.005	-0.006	14.294	0.017	0.017	0.000	0.000	0.000	0.000
33	1	37	LYS	1	0.872	0.959	15.959	0.237	0.237	0.000	0.000	0.000	0.000
34	1	38	PHE	0	0.034	0.028	11.902	0.015	0.015	0.000	0.000	0.000	0.000
35	1	39	SER	0	-0.012	-0.009	13.502	0.015	0.015	0.000	0.000	0.000	0.000
36	1	40	ILE	0	0.001	0.009	9.629	0.023	0.023	0.000	0.000	0.000	0.000
37	1	41	LYS	1	0.908	0.926	13.777	0.104	0.104	0.000	0.000	0.000	0.000
38	1	42	ASN	0	-0.012	0.020	15.340	0.007	0.007	0.000	0.000	0.000	0.000
39	1	43	VAL	0	0.023	0.015	14.711	-0.017	-0.017	0.000	0.000	0.000	0.000
40	1	44	ILE	0	0.022	0.011	17.263	0.018	0.018	0.000	0.000	0.000	0.000
41	1	45	ASP	-1	-0.831	-0.904	19.284	-0.134	-0.134	0.000	0.000	0.000	0.000
42	1	46	LEU	0	0.036	0.019	21.154	0.013	0.013	0.000	0.000	0.000	0.000
43	1	47	SER	0	-0.017	-0.039	23.058	0.015	0.015	0.000	0.000	0.000	0.000
44	1	48	GLY	0	-0.074	-0.033	25.640	0.004	0.004	0.000	0.000	0.000	0.000
45	1	49	LYS	1	0.790	0.894	24.681	0.112	0.112	0.000	0.000	0.000	0.000
46	1	50	ARG	1	0.874	0.913	28.222	0.055	0.055	0.000	0.000	0.000	0.000
47	1	51	TYR	0	0.009	-0.029	25.566	0.000	0.000	0.000	0.000	0.000	0.000
48	1	52	ALA	0	0.036	0.020	26.148	-0.003	-0.003	0.000	0.000	0.000	0.000
49	1	53	ASP	-1	-0.726	-0.833	27.780	-0.068	-0.068	0.000	0.000	0.000	0.000
50	1	54	VAL	0	-0.019	-0.015	21.563	0.000	0.000	0.000	0.000	0.000	0.000
51	1	55	VAL	0	0.028	0.018	24.061	-0.001	-0.001	0.000	0.000	0.000	0.000
52	1	56	ASP	-1	-0.855	-0.916	25.752	-0.049	-0.049	0.000	0.000	0.000	0.000
53	1	57	MET	0	-0.085	-0.052	23.670	0.002	0.002	0.000	0.000	0.000	0.000
54	1	58	LEU	0	-0.038	-0.005	19.876	0.002	0.002	0.000	0.000	0.000	0.000
55	1	59	GLU	-1	-0.897	-0.946	23.606	-0.027	-0.027	0.000	0.000	0.000	0.000
56	1	60	GLY	0	0.035	0.024	26.439	0.001	0.001	0.000	0.000	0.000	0.000
57	1	61	LYS	1	0.714	0.844	24.193	0.050	0.050	0.000	0.000	0.000	0.000
58	1	62	TRP	0	-0.009	-0.013	17.372	-0.003	-0.003	0.000	0.000	0.000	0.000
59	1	63	GLU	-1	-0.863	-0.921	19.482	-0.001	-0.001	0.000	0.000	0.000	0.000
60	1	64	LYS	1	0.837	0.907	11.062	0.114	0.114	0.000	0.000	0.000	0.000
61	1	65	VAL	0	-0.002	-0.001	15.724	-0.003	-0.003	0.000	0.000	0.000	0.000
62	1	66	ILE	0	-0.034	-0.018	9.196	-0.022	-0.022	0.000	0.000	0.000	0.000
63	1	67	LEU	0	-0.012	0.001	12.556	0.016	0.016	0.000	0.000	0.000	0.000
64	1	68	LEU	0	-0.053	-0.042	8.855	-0.080	-0.080	0.000	0.000	0.000	0.000
65	1	69	PHE	0	0.040	0.019	12.969	0.020	0.020	0.000	0.000	0.000	0.000
66	1	70	ASP	-1	-0.752	-0.855	14.686	-0.310	-0.310	0.000	0.000	0.000	0.000
67	1	71	LEU	0	-0.050	-0.024	12.062	0.010	0.010	0.000	0.000	0.000	0.000
68	1	72	ASP	-1	-0.820	-0.896	16.304	-0.195	-0.195	0.000	0.000	0.000	0.000
69	1	73	THR	0	-0.015	-0.031	20.081	0.001	0.001	0.000	0.000	0.000	0.000
70	1	74	HIS	0	-0.058	-0.030	22.720	0.013	0.013	0.000	0.000	0.000	0.000
71	1	75	GLY	0	0.041	0.017	18.945	0.006	0.006	0.000	0.000	0.000	0.000
72	1	76	GLU	-1	-0.710	-0.840	16.792	-0.283	-0.283	0.000	0.000	0.000	0.000
73	1	77	ARG	1	0.921	0.963	19.433	0.135	0.135	0.000	0.000	0.000	0.000
74	1	78	ILE	0	0.016	0.013	20.591	0.010	0.010	0.000	0.000	0.000	0.000
75	1	79	ASN	0	-0.050	-0.040	15.707	-0.011	-0.011	0.000	0.000	0.000	0.000
76	1	80	GLN	0	0.010	-0.005	17.437	0.022	0.022	0.000	0.000	0.000	0.000
77	1	81	LYS	1	0.938	0.992	20.915	0.105	0.105	0.000	0.000	0.000	0.000
78	1	82	MET	0	-0.007	-0.006	20.272	0.016	0.016	0.000	0.000	0.000	0.000
79	1	83	LYS	1	0.843	0.914	17.043	0.195	0.195	0.000	0.000	0.000	0.000
80	1	84	GLU	-1	-0.907	-0.931	20.179	-0.076	-0.076	0.000	0.000	0.000	0.000
81	1	85	LEU	0	-0.032	-0.009	23.676	0.009	0.009	0.000	0.000	0.000	0.000
82	1	86	LEU	0	-0.009	-0.011	18.871	0.008	0.008	0.000	0.000	0.000	0.000
83	1	87	SER	0	-0.003	-0.014	20.667	0.011	0.011	0.000	0.000	0.000	0.000
84	1	88	SER	0	-0.047	-0.024	22.386	0.012	0.012	0.000	0.000	0.000	0.000
85	1	89	GLN	0	-0.072	-0.045	25.381	0.011	0.011	0.000	0.000	0.000	0.000
86	1	90	GLY	0	0.023	0.023	24.220	0.004	0.004	0.000	0.000	0.000	0.000
87	1	91	PHE	0	-0.042	-0.013	20.088	0.003	0.003	0.000	0.000	0.000	0.000
88	1	92	LEU	0	0.000	-0.012	16.321	-0.009	-0.009	0.000	0.000	0.000	0.000
89	1	93	VAL	0	0.010	0.001	15.552	-0.020	-0.020	0.000	0.000	0.000	0.000
90	1	94	ASP	-1	-0.840	-0.894	9.460	-0.373	-0.373	0.000	0.000	0.000	0.000
91	1	95	GLU	-1	-0.732	-0.862	11.293	-0.292	-0.292	0.000	0.000	0.000	0.000
92	1	96	ASN	0	-0.069	-0.040	6.060	-0.053	-0.053	0.000	0.000	0.000	0.000
93	1	97	PHE	0	0.030	0.006	3.751	-0.541	-0.280	0.002	-0.042	-0.221	0.000
94	1	98	ARG	1	0.826	0.882	6.290	0.248	0.248	0.000	0.000	0.000	0.000
95	1	99	ASN	0	0.041	0.003	9.031	0.037	0.037	0.000	0.000	0.000	0.000
96	1	100	PHE	0	-0.019	-0.017	1.891	-1.751	-0.837	3.991	-1.568	-3.337	-0.006
97	1	101	LEU	0	0.001	0.015	6.091	-0.034	-0.034	0.000	0.000	0.000	0.000
98	1	102	LYS	1	0.866	0.936	8.659	0.443	0.443	0.000	0.000	0.000	0.000
99	1	103	LYS	1	0.846	0.947	4.564	2.792	2.891	-0.001	-0.018	-0.080	0.000
100	1	104	TRP	0	-0.035	-0.028	2.473	-0.935	-0.132	0.293	-0.251	-0.845	0.000
101	1	105	ASN	0	-0.035	-0.012	10.184	0.101	0.101	0.000	0.000	0.000	0.000
102	1	106	ILE	0	-0.005	0.011	8.759	0.035	0.035	0.000	0.000	0.000	0.000
103	1	107	ILE	0	0.009	0.008	12.792	-0.011	-0.011	0.000	0.000	0.000	0.000
104	1	108	HIS	1	0.840	0.905	15.697	0.262	0.262	0.000	0.000	0.000	0.000
105	1	109	ILE	0	0.004	0.005	11.719	-0.032	-0.032	0.000	0.000	0.000	0.000
106	1	110	GLU	-1	-0.852	-0.926	14.561	-0.182	-0.182	0.000	0.000	0.000	0.000
107	1	111	GLU	-1	-0.862	-0.929	14.760	-0.324	-0.324	0.000	0.000	0.000	0.000
108	1	112	ILE	0	-0.107	-0.049	9.714	0.022	0.022	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(1:5:PRO)