FMO DATABASE

FMODB ID: 1N6NZ

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-926542.245313
FMO2-HF: Nuclear repulsion	882842.049902
FMO2-HF: Total energy	-43700.195411
FMO2-MP2: Total energy	-43830.030791

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.
-6.54	1.303	12.827	-5.3	-15.37	-0.037

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 : 0.001 / 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	1	7	ASN	0	0.004	0.003	2.866	-1.613	1.235	0.037	-1.319	-1.566	0.001
4	1	8	LEU	0	0.119	0.047	2.771	-1.833	-0.372	0.419	-0.776	-1.105	-0.010
5	1	9	SER	0	0.044	0.025	5.150	0.109	0.215	-0.001	-0.004	-0.101	0.000
6	1	10	GLU	-1	-0.834	-0.906	2.635	-1.041	0.733	1.021	-1.138	-1.657	-0.006
7	1	11	TRP	0	-0.006	-0.011	2.113	-2.180	-1.121	7.092	-3.499	-4.653	-0.007
8	1	12	ILE	0	0.011	0.010	3.059	3.154	-0.341	0.236	3.531	-0.272	-0.001
9	1	13	LYS	1	0.862	0.935	5.174	-0.964	-0.964	0.000	0.000	0.000	0.000
10	1	14	GLU	-1	-0.855	-0.946	2.892	0.356	1.316	0.154	-0.230	-0.884	-0.001
11	1	15	LEU	0	0.031	0.030	5.269	0.011	0.011	0.000	0.000	0.000	0.000
12	1	16	LYS	1	0.837	0.918	6.741	-0.010	-0.010	0.000	0.000	0.000	0.000
13	1	17	LYS	1	0.947	0.994	8.013	-0.554	-0.554	0.000	0.000	0.000	0.000
14	1	18	ALA	0	0.044	0.009	7.944	0.000	0.000	0.000	0.000	0.000	0.000
15	1	19	SER	0	-0.070	-0.044	9.887	-0.014	-0.014	0.000	0.000	0.000	0.000
16	1	20	ARG	1	0.862	0.938	12.430	-0.119	-0.119	0.000	0.000	0.000	0.000
17	1	21	GLU	-1	-0.924	-0.957	12.758	0.204	0.204	0.000	0.000	0.000	0.000
18	1	22	ALA	0	-0.040	-0.013	12.785	-0.011	-0.011	0.000	0.000	0.000	0.000
19	1	23	VAL	0	-0.002	0.017	14.327	-0.006	-0.006	0.000	0.000	0.000	0.000
20	1	24	ILE	0	-0.020	-0.007	10.787	-0.020	-0.020	0.000	0.000	0.000	0.000
21	1	25	LEU	0	0.018	0.016	14.060	0.019	0.019	0.000	0.000	0.000	0.000
22	1	26	VAL	0	-0.022	-0.015	14.336	-0.028	-0.028	0.000	0.000	0.000	0.000
23	1	27	GLU	-1	-0.822	-0.906	16.855	-0.106	-0.106	0.000	0.000	0.000	0.000
24	1	28	GLY	0	0.107	0.055	19.704	0.018	0.018	0.000	0.000	0.000	0.000
25	1	29	LYS	1	0.954	0.959	20.139	0.060	0.060	0.000	0.000	0.000	0.000
26	1	30	ASN	0	-0.042	-0.026	21.186	0.016	0.016	0.000	0.000	0.000	0.000
27	1	31	ASP	-1	-0.733	-0.860	16.162	-0.184	-0.184	0.000	0.000	0.000	0.000
28	1	32	LYS	1	0.815	0.899	16.245	0.060	0.060	0.000	0.000	0.000	0.000
29	1	33	LYS	1	0.896	0.944	17.682	0.085	0.085	0.000	0.000	0.000	0.000
30	1	34	ALA	0	0.008	0.001	15.717	0.012	0.012	0.000	0.000	0.000	0.000
31	1	35	LEU	0	0.074	0.037	11.069	0.004	0.004	0.000	0.000	0.000	0.000
32	1	36	SER	0	0.020	0.014	14.264	0.025	0.025	0.000	0.000	0.000	0.000
33	1	37	LYS	1	0.894	0.961	16.409	0.134	0.134	0.000	0.000	0.000	0.000
34	1	38	PHE	0	0.020	0.025	11.734	0.014	0.014	0.000	0.000	0.000	0.000
35	1	39	SER	0	-0.048	-0.032	13.137	0.035	0.035	0.000	0.000	0.000	0.000
36	1	40	ILE	0	0.004	0.012	9.632	0.029	0.029	0.000	0.000	0.000	0.000
37	1	41	LYS	1	0.916	0.927	13.910	0.014	0.014	0.000	0.000	0.000	0.000
38	1	42	ASN	0	-0.020	0.020	15.484	-0.013	-0.013	0.000	0.000	0.000	0.000
39	1	43	VAL	0	0.028	0.008	14.410	-0.012	-0.012	0.000	0.000	0.000	0.000
40	1	44	ILE	0	0.018	0.009	17.036	0.012	0.012	0.000	0.000	0.000	0.000
41	1	45	ASP	-1	-0.855	-0.917	18.891	-0.087	-0.087	0.000	0.000	0.000	0.000
42	1	46	LEU	0	0.041	0.009	20.940	0.011	0.011	0.000	0.000	0.000	0.000
43	1	47	SER	0	0.010	0.010	22.812	0.012	0.012	0.000	0.000	0.000	0.000
44	1	48	GLY	0	-0.032	-0.021	25.389	0.004	0.004	0.000	0.000	0.000	0.000
45	1	49	LYS	1	0.786	0.896	24.545	0.073	0.073	0.000	0.000	0.000	0.000
46	1	50	ARG	1	0.900	0.938	27.843	0.032	0.032	0.000	0.000	0.000	0.000
47	1	51	TYR	0	0.013	-0.018	25.048	0.002	0.002	0.000	0.000	0.000	0.000
48	1	52	ALA	0	0.030	0.005	26.038	-0.001	-0.001	0.000	0.000	0.000	0.000
49	1	53	ASP	-1	-0.742	-0.845	27.761	-0.040	-0.040	0.000	0.000	0.000	0.000
50	1	54	VAL	0	-0.032	-0.022	21.375	0.003	0.003	0.000	0.000	0.000	0.000
51	1	55	VAL	0	0.014	0.009	24.208	0.003	0.003	0.000	0.000	0.000	0.000
52	1	56	ASP	-1	-0.845	-0.918	25.727	-0.020	-0.020	0.000	0.000	0.000	0.000
53	1	57	MET	0	-0.106	-0.055	23.942	0.003	0.003	0.000	0.000	0.000	0.000
54	1	58	LEU	0	-0.040	-0.015	20.171	0.006	0.006	0.000	0.000	0.000	0.000
55	1	59	GLU	-1	-0.868	-0.928	23.811	0.003	0.003	0.000	0.000	0.000	0.000
56	1	60	GLY	0	0.005	0.013	26.322	0.002	0.002	0.000	0.000	0.000	0.000
57	1	61	LYS	1	0.733	0.864	24.121	0.008	0.008	0.000	0.000	0.000	0.000
58	1	62	TRP	0	-0.016	-0.020	17.509	0.007	0.007	0.000	0.000	0.000	0.000
59	1	63	GLU	-1	-0.854	-0.916	19.592	0.049	0.049	0.000	0.000	0.000	0.000
60	1	64	LYS	1	0.849	0.918	11.059	-0.030	-0.030	0.000	0.000	0.000	0.000
61	1	65	VAL	0	-0.001	0.001	15.606	0.001	0.001	0.000	0.000	0.000	0.000
62	1	66	ILE	0	-0.033	-0.021	9.118	-0.024	-0.024	0.000	0.000	0.000	0.000
63	1	67	LEU	0	-0.009	0.005	12.363	0.013	0.013	0.000	0.000	0.000	0.000
64	1	68	LEU	0	-0.056	-0.039	8.392	-0.075	-0.075	0.000	0.000	0.000	0.000
65	1	69	PHE	0	0.041	0.023	12.535	0.019	0.019	0.000	0.000	0.000	0.000
66	1	70	ASP	-1	-0.704	-0.828	14.427	-0.279	-0.279	0.000	0.000	0.000	0.000
67	1	71	LEU	0	-0.061	-0.025	11.829	0.009	0.009	0.000	0.000	0.000	0.000
68	1	72	ASP	-1	-0.849	-0.902	16.046	-0.184	-0.184	0.000	0.000	0.000	0.000
69	1	73	THR	0	0.015	-0.018	19.742	0.003	0.003	0.000	0.000	0.000	0.000
70	1	74	HIS	0	-0.066	-0.037	22.397	0.007	0.007	0.000	0.000	0.000	0.000
71	1	75	GLY	0	0.047	0.017	18.887	0.009	0.009	0.000	0.000	0.000	0.000
72	1	76	GLU	-1	-0.778	-0.868	16.897	-0.278	-0.278	0.000	0.000	0.000	0.000
73	1	77	ARG	1	0.941	0.967	19.512	0.133	0.133	0.000	0.000	0.000	0.000
74	1	78	ILE	0	0.010	0.015	20.165	0.011	0.011	0.000	0.000	0.000	0.000
75	1	79	ASN	0	-0.066	-0.048	15.523	-0.006	-0.006	0.000	0.000	0.000	0.000
76	1	80	GLN	0	-0.023	-0.030	17.928	0.022	0.022	0.000	0.000	0.000	0.000
77	1	81	LYS	1	0.944	0.995	21.118	0.091	0.091	0.000	0.000	0.000	0.000
78	1	82	MET	0	0.004	-0.005	19.713	0.014	0.014	0.000	0.000	0.000	0.000
79	1	83	LYS	1	0.875	0.939	16.609	0.193	0.193	0.000	0.000	0.000	0.000
80	1	84	GLU	-1	-0.916	-0.942	19.876	-0.064	-0.064	0.000	0.000	0.000	0.000
81	1	85	LEU	0	-0.028	-0.012	23.330	0.010	0.010	0.000	0.000	0.000	0.000
82	1	86	LEU	0	-0.002	-0.006	18.915	0.009	0.009	0.000	0.000	0.000	0.000
83	1	87	SER	0	-0.011	-0.015	20.521	0.012	0.012	0.000	0.000	0.000	0.000
84	1	88	SER	0	-0.050	-0.023	22.166	0.012	0.012	0.000	0.000	0.000	0.000
85	1	89	GLN	0	-0.076	-0.056	25.046	0.010	0.010	0.000	0.000	0.000	0.000
86	1	90	GLY	0	0.020	0.027	24.381	0.006	0.006	0.000	0.000	0.000	0.000
87	1	91	PHE	0	-0.055	-0.011	19.911	0.006	0.006	0.000	0.000	0.000	0.000
88	1	92	LEU	0	-0.012	-0.010	16.271	-0.008	-0.008	0.000	0.000	0.000	0.000
89	1	93	VAL	0	0.016	-0.006	15.118	-0.008	-0.008	0.000	0.000	0.000	0.000
90	1	94	ASP	-1	-0.847	-0.907	9.009	-0.247	-0.247	0.000	0.000	0.000	0.000
91	1	95	GLU	-1	-0.740	-0.869	11.079	-0.285	-0.285	0.000	0.000	0.000	0.000
92	1	96	ASN	0	-0.067	-0.043	5.846	-0.098	-0.098	0.000	0.000	0.000	0.000
93	1	97	PHE	0	0.033	0.012	3.867	-0.667	-0.378	0.001	-0.043	-0.247	0.000
94	1	98	ARG	1	0.841	0.876	6.107	0.226	0.226	0.000	0.000	0.000	0.000
95	1	99	ASN	0	0.036	0.000	8.670	0.021	0.021	0.000	0.000	0.000	0.000
96	1	100	PHE	0	-0.032	-0.016	2.234	-2.985	-1.168	3.309	-1.432	-3.693	-0.012
97	1	101	LEU	0	0.006	0.016	5.723	-0.030	-0.030	0.000	0.000	0.000	0.000
98	1	102	LYS	1	0.912	0.954	8.171	0.476	0.476	0.000	0.000	0.000	0.000
99	1	103	LYS	1	0.886	0.969	4.502	2.907	2.994	-0.001	-0.013	-0.073	0.000
100	1	104	TRP	0	-0.051	-0.035	2.362	-1.147	-0.210	0.560	-0.377	-1.119	-0.001
101	1	105	ASN	0	-0.029	-0.008	9.718	0.116	0.116	0.000	0.000	0.000	0.000
102	1	106	ILE	0	-0.006	0.006	8.600	0.039	0.039	0.000	0.000	0.000	0.000
103	1	107	ILE	0	0.009	-0.001	12.272	-0.008	-0.008	0.000	0.000	0.000	0.000
104	1	108	HIS	1	0.851	0.908	15.137	0.241	0.241	0.000	0.000	0.000	0.000
105	1	109	ILE	0	0.024	0.015	11.258	-0.026	-0.026	0.000	0.000	0.000	0.000
106	1	110	GLU	-1	-0.907	-0.968	13.863	-0.144	-0.144	0.000	0.000	0.000	0.000
107	1	111	GLU	-1	-0.897	-0.948	14.472	-0.301	-0.301	0.000	0.000	0.000	0.000
108	1	112	ILE	0	-0.096	-0.037	9.122	0.005	0.005	0.000	0.000	0.000	0.000

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