FMO DATABASE

FMODB ID: 76V5K

Calculation Name: 2LIS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2LIS

Chain ID: A

ChEMBL ID:

UniProt ID: P04552

Base Structure: X-ray

Registration Date: 2023-09-23

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	131
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1227657.858239
FMO2-HF: Nuclear repulsion	1172723.743606
FMO2-HF: Total energy	-54934.114633
FMO2-MP2: Total energy	-55093.444114

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:4:HIS)

Summations of interaction energy for fragment #1(A:4:HIS)

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.
-0.294	1.499	0.016	-0.858	-0.951	0.002

Interaction energy analysis for fragmet #1(A:4:HIS)

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 : -0.021

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	6	VAL	0	-0.019	-0.010	3.431	-1.615	0.178	0.016	-0.858	-0.951	0.002
4	A	7	GLU	-1	-0.884	-0.931	5.880	1.618	1.618	0.000	0.000	0.000	0.000
5	A	8	PRO	0	-0.032	-0.012	8.706	-0.212	-0.212	0.000	0.000	0.000	0.000
6	A	9	LYS	1	0.913	0.936	11.387	-0.008	-0.008	0.000	0.000	0.000	0.000
7	A	10	PHE	0	0.042	0.019	14.682	-0.019	-0.019	0.000	0.000	0.000	0.000
8	A	11	LEU	0	0.012	0.010	18.144	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	12	ASN	0	0.005	0.019	17.685	0.013	0.013	0.000	0.000	0.000	0.000
10	A	13	LYS	1	0.917	0.933	16.693	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	14	ALA	0	0.044	0.012	18.648	0.005	0.005	0.000	0.000	0.000	0.000
12	A	15	PHE	0	0.033	0.012	21.530	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	16	GLU	-1	-0.739	-0.830	20.127	0.041	0.041	0.000	0.000	0.000	0.000
14	A	17	VAL	0	-0.020	-0.014	21.608	0.002	0.002	0.000	0.000	0.000	0.000
15	A	18	ALA	0	0.011	0.007	24.176	0.002	0.002	0.000	0.000	0.000	0.000
16	A	19	LEU	0	-0.012	-0.004	25.781	0.004	0.004	0.000	0.000	0.000	0.000
17	A	20	LYS	1	0.790	0.876	22.358	0.006	0.006	0.000	0.000	0.000	0.000
18	A	21	VAL	0	-0.015	-0.004	27.401	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	22	GLN	0	-0.027	-0.016	29.822	0.004	0.004	0.000	0.000	0.000	0.000
20	A	23	ILE	0	-0.018	-0.005	30.293	0.002	0.002	0.000	0.000	0.000	0.000
21	A	24	ILE	0	0.039	0.019	29.698	0.001	0.001	0.000	0.000	0.000	0.000
22	A	25	ALA	0	-0.007	0.008	33.594	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	26	GLY	0	-0.089	-0.044	35.625	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	27	PHE	0	0.041	0.006	35.029	0.001	0.001	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.736	-0.845	36.464	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	29	ARG	1	0.906	0.954	36.782	0.031	0.031	0.000	0.000	0.000	0.000
27	A	30	GLY	0	0.003	0.011	41.656	0.000	0.000	0.000	0.000	0.000	0.000
28	A	31	LEU	0	0.020	0.018	40.871	0.001	0.001	0.000	0.000	0.000	0.000
29	A	32	VAL	0	-0.008	-0.007	42.529	0.000	0.000	0.000	0.000	0.000	0.000
30	A	33	LYS	1	0.940	0.966	45.075	0.014	0.014	0.000	0.000	0.000	0.000
31	A	34	TRP	0	0.004	-0.004	46.761	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	35	LEU	0	-0.001	-0.006	44.604	0.000	0.000	0.000	0.000	0.000	0.000
33	A	36	ARG	1	0.885	0.945	48.602	0.019	0.019	0.000	0.000	0.000	0.000
34	A	37	VAL	0	0.014	0.022	51.095	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	38	HIS	0	0.077	0.036	50.737	0.000	0.000	0.000	0.000	0.000	0.000
36	A	39	GLY	0	0.017	0.013	49.853	0.001	0.001	0.000	0.000	0.000	0.000
37	A	40	ARG	1	0.931	0.955	50.672	0.016	0.016	0.000	0.000	0.000	0.000
38	A	41	THR	0	-0.030	-0.008	53.120	0.001	0.001	0.000	0.000	0.000	0.000
39	A	42	LEU	0	0.008	0.022	47.633	0.002	0.002	0.000	0.000	0.000	0.000
40	A	43	SER	0	0.049	-0.007	48.393	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	44	THR	0	0.000	-0.028	44.427	0.001	0.001	0.000	0.000	0.000	0.000
42	A	45	VAL	0	0.041	0.015	43.420	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	46	GLN	0	0.090	0.067	43.119	0.000	0.000	0.000	0.000	0.000	0.000
44	A	47	LYS	1	0.882	0.942	43.919	0.021	0.021	0.000	0.000	0.000	0.000
45	A	48	LYS	1	0.875	0.926	38.402	0.036	0.036	0.000	0.000	0.000	0.000
46	A	49	ALA	0	0.044	0.020	39.122	0.001	0.001	0.000	0.000	0.000	0.000
47	A	50	LEU	0	0.005	0.006	39.563	0.004	0.004	0.000	0.000	0.000	0.000
48	A	51	TYR	0	0.000	0.004	37.330	0.002	0.002	0.000	0.000	0.000	0.000
49	A	52	PHE	0	0.016	0.013	33.005	0.002	0.002	0.000	0.000	0.000	0.000
50	A	53	VAL	0	0.004	0.001	35.233	0.006	0.006	0.000	0.000	0.000	0.000
51	A	54	ASN	0	-0.003	0.017	36.382	0.010	0.010	0.000	0.000	0.000	0.000
52	A	55	ARG	1	0.815	0.885	31.324	0.026	0.026	0.000	0.000	0.000	0.000
53	A	56	ARG	1	0.932	0.973	30.163	-0.042	-0.042	0.000	0.000	0.000	0.000
54	A	57	TYR	0	0.037	0.014	32.877	0.012	0.012	0.000	0.000	0.000	0.000
55	A	58	MET	0	0.007	0.010	28.024	0.004	0.004	0.000	0.000	0.000	0.000
56	A	59	GLN	0	-0.039	-0.022	26.699	0.006	0.006	0.000	0.000	0.000	0.000
57	A	60	THR	0	-0.045	-0.028	29.312	0.011	0.011	0.000	0.000	0.000	0.000
58	A	61	HIS	1	0.871	0.949	31.803	-0.051	-0.051	0.000	0.000	0.000	0.000
59	A	62	TRP	0	0.014	0.018	24.116	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	63	ALA	0	0.049	0.016	28.143	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	64	ASN	0	0.017	0.003	29.101	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	65	TYR	0	0.029	0.003	30.701	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	66	MET	0	0.022	0.012	24.927	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	67	LEU	0	-0.008	0.014	28.979	0.001	0.001	0.000	0.000	0.000	0.000
65	A	68	TRP	0	-0.019	-0.005	31.336	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	69	ILE	0	-0.007	-0.023	28.326	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	70	ASN	0	0.020	0.007	26.139	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	71	LYS	1	0.865	0.919	29.707	-0.089	-0.089	0.000	0.000	0.000	0.000
69	A	72	LYS	1	0.860	0.938	33.076	-0.030	-0.030	0.000	0.000	0.000	0.000
70	A	73	ILE	0	-0.035	-0.035	27.324	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	74	ASP	-1	-0.827	-0.890	29.804	0.091	0.091	0.000	0.000	0.000	0.000
72	A	75	ALA	0	-0.053	-0.022	31.790	0.000	0.000	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.084	-0.035	30.574	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	77	GLY	0	0.032	0.024	33.714	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	78	ARG	1	0.830	0.884	30.247	0.002	0.002	0.000	0.000	0.000	0.000
76	A	79	THR	0	0.029	0.015	24.568	0.009	0.009	0.000	0.000	0.000	0.000
77	A	80	PRO	0	-0.014	0.021	25.272	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	81	VAL	0	0.050	0.011	25.601	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	82	VAL	0	0.064	0.020	24.856	0.010	0.010	0.000	0.000	0.000	0.000
80	A	83	GLY	0	0.024	0.011	26.585	0.006	0.006	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.725	-0.826	29.385	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	85	TYR	0	0.063	0.024	25.436	0.004	0.004	0.000	0.000	0.000	0.000
83	A	86	THR	0	-0.043	-0.020	29.167	0.000	0.000	0.000	0.000	0.000	0.000
84	A	87	ARG	1	0.893	0.939	31.149	0.014	0.014	0.000	0.000	0.000	0.000
85	A	88	LEU	0	0.002	-0.006	30.912	0.003	0.003	0.000	0.000	0.000	0.000
86	A	89	GLY	0	0.042	0.021	31.644	0.005	0.005	0.000	0.000	0.000	0.000
87	A	90	ALA	0	0.001	-0.010	32.468	0.001	0.001	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.884	-0.939	35.660	0.019	0.019	0.000	0.000	0.000	0.000
89	A	92	ILE	0	0.011	-0.005	32.709	0.002	0.002	0.000	0.000	0.000	0.000
90	A	93	GLY	0	0.016	0.004	35.852	0.001	0.001	0.000	0.000	0.000	0.000
91	A	94	ARG	1	0.897	0.962	37.018	0.004	0.004	0.000	0.000	0.000	0.000
92	A	95	ARG	1	0.896	0.935	39.843	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	96	ILE	0	-0.054	-0.007	37.650	0.003	0.003	0.000	0.000	0.000	0.000
94	A	97	ASP	-1	-0.834	-0.910	40.931	0.007	0.007	0.000	0.000	0.000	0.000
95	A	98	MET	0	-0.032	-0.027	38.581	0.003	0.003	0.000	0.000	0.000	0.000
96	A	99	ALA	0	0.017	0.008	42.961	0.001	0.001	0.000	0.000	0.000	0.000
97	A	100	TYR	0	0.043	0.038	46.410	0.001	0.001	0.000	0.000	0.000	0.000
98	A	101	PHE	0	-0.001	-0.006	40.106	0.002	0.002	0.000	0.000	0.000	0.000
99	A	102	TYR	0	-0.020	-0.058	40.599	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	103	ASP	-1	-0.765	-0.873	46.230	0.004	0.004	0.000	0.000	0.000	0.000
101	A	104	PHE	0	0.000	0.013	46.635	0.000	0.000	0.000	0.000	0.000	0.000
102	A	105	LEU	0	-0.012	-0.015	42.911	0.000	0.000	0.000	0.000	0.000	0.000
103	A	106	LYS	1	0.807	0.899	47.567	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	107	ASP	-1	-0.872	-0.934	50.268	0.009	0.009	0.000	0.000	0.000	0.000
105	A	108	LYS	1	0.865	0.935	50.770	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	109	ASN	0	-0.053	-0.014	51.067	0.000	0.000	0.000	0.000	0.000	0.000
107	A	110	MET	0	0.032	0.013	45.869	0.001	0.001	0.000	0.000	0.000	0.000
108	A	111	ILE	0	-0.068	-0.020	44.200	0.001	0.001	0.000	0.000	0.000	0.000
109	A	112	PRO	0	-0.015	-0.010	40.565	0.000	0.000	0.000	0.000	0.000	0.000
110	A	113	LYS	1	0.979	0.983	42.945	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	114	TYR	0	-0.024	-0.039	37.312	0.004	0.004	0.000	0.000	0.000	0.000
112	A	115	LEU	0	0.043	0.014	37.203	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	116	PRO	0	0.073	0.021	34.520	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	117	TYR	0	0.064	0.021	31.181	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	118	MET	0	-0.037	0.016	31.812	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	119	GLU	-1	-0.731	-0.802	33.916	-0.042	-0.042	0.000	0.000	0.000	0.000
117	A	120	GLU	-1	-0.947	-0.972	26.874	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	121	ILE	0	-0.012	-0.028	28.736	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	122	ASN	0	-0.060	-0.069	30.387	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	123	ARG	1	0.835	0.923	31.183	0.054	0.054	0.000	0.000	0.000	0.000
121	A	124	MET	0	-0.019	0.024	25.677	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	125	ARG	1	0.872	0.894	22.055	0.144	0.144	0.000	0.000	0.000	0.000
123	A	126	PRO	0	0.051	0.013	26.829	0.008	0.008	0.000	0.000	0.000	0.000
124	A	127	ALA	0	-0.017	-0.015	23.752	0.012	0.012	0.000	0.000	0.000	0.000
125	A	128	ASP	-1	-0.784	-0.852	22.223	-0.107	-0.107	0.000	0.000	0.000	0.000
126	A	129	VAL	0	0.002	0.019	23.357	0.015	0.015	0.000	0.000	0.000	0.000
127	A	130	PRO	0	0.008	0.011	22.280	0.005	0.005	0.000	0.000	0.000	0.000
128	A	131	VAL	0	0.014	0.013	22.439	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	132	LYS	1	0.926	0.949	21.803	-0.218	-0.218	0.000	0.000	0.000	0.000
130	A	133	TYR	0	0.019	-0.004	19.897	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	134	MET	0	0.085	0.050	23.059	0.024	0.024	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:4:HIS)