FMO DATABASE

FMODB ID: JQ489

Calculation Name: 2IGL-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IGL

Chain ID: B

ChEMBL ID:

UniProt ID: P76341

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	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	116
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-967856.127729
FMO2-HF: Nuclear repulsion	922088.638107
FMO2-HF: Total energy	-45767.489622
FMO2-MP2: Total energy	-45904.158034

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:22:HIS)

Summations of interaction energy for fragment #1(B:22: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.
-17.925	-3.987	6.586	-6.781	-13.741	-0.02

Interaction energy analysis for fragmet #1(B:22:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.005

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	24	ALA	0	0.018	0.012	3.872	-0.752	0.375	-0.004	-0.495	-0.628	0.002
4	B	25	GLN	0	-0.019	-0.004	5.929	0.432	0.432	0.000	0.000	0.000	0.000
5	B	26	GLN	0	-0.008	-0.027	8.416	-0.279	-0.279	0.000	0.000	0.000	0.000
6	B	27	ASN	0	0.000	0.011	11.309	-0.076	-0.076	0.000	0.000	0.000	0.000
7	B	28	ILE	0	0.010	0.015	7.620	0.192	0.192	0.000	0.000	0.000	0.000
8	B	29	LEU	0	0.013	0.013	7.535	0.130	0.130	0.000	0.000	0.000	0.000
9	B	30	SER	0	-0.005	0.000	9.121	0.117	0.117	0.000	0.000	0.000	0.000
10	B	31	VAL	0	0.036	0.025	10.014	-0.023	-0.023	0.000	0.000	0.000	0.000
11	B	32	HIS	0	-0.080	-0.059	11.380	0.157	0.157	0.000	0.000	0.000	0.000
12	B	33	ILE	0	0.016	0.028	12.891	-0.107	-0.107	0.000	0.000	0.000	0.000
13	B	34	LEU	0	-0.022	-0.017	12.971	0.049	0.049	0.000	0.000	0.000	0.000
14	B	35	ASN	0	0.043	0.022	16.986	-0.083	-0.083	0.000	0.000	0.000	0.000
15	B	36	GLN	0	0.007	-0.023	17.534	-0.005	-0.005	0.000	0.000	0.000	0.000
16	B	37	GLN	0	-0.006	-0.002	20.658	-0.010	-0.010	0.000	0.000	0.000	0.000
17	B	38	THR	0	0.015	0.015	23.387	0.012	0.012	0.000	0.000	0.000	0.000
18	B	39	GLY	0	0.030	0.030	20.791	0.019	0.019	0.000	0.000	0.000	0.000
19	B	40	LYS	1	0.823	0.906	21.094	-0.055	-0.055	0.000	0.000	0.000	0.000
20	B	41	PRO	0	0.016	0.010	18.120	-0.030	-0.030	0.000	0.000	0.000	0.000
21	B	42	ALA	0	0.002	0.017	18.907	-0.019	-0.019	0.000	0.000	0.000	0.000
22	B	43	ALA	0	0.004	0.021	20.127	0.019	0.019	0.000	0.000	0.000	0.000
23	B	44	ASP	-1	-0.793	-0.888	22.334	0.079	0.079	0.000	0.000	0.000	0.000
24	B	45	VAL	0	-0.032	-0.013	20.500	-0.027	-0.027	0.000	0.000	0.000	0.000
25	B	46	THR	0	0.016	0.000	21.396	0.033	0.033	0.000	0.000	0.000	0.000
26	B	47	VAL	0	-0.021	-0.011	16.616	-0.026	-0.026	0.000	0.000	0.000	0.000
27	B	48	THR	0	0.029	0.018	20.101	0.024	0.024	0.000	0.000	0.000	0.000
28	B	49	LEU	0	-0.030	-0.007	14.502	-0.011	-0.011	0.000	0.000	0.000	0.000
29	B	50	GLU	-1	-0.802	-0.881	17.780	-0.117	-0.117	0.000	0.000	0.000	0.000
30	B	51	LYS	1	0.929	0.962	17.290	0.125	0.125	0.000	0.000	0.000	0.000
31	B	52	LYS	1	0.814	0.898	18.498	0.417	0.417	0.000	0.000	0.000	0.000
32	B	53	ALA	0	-0.024	-0.018	20.296	-0.006	-0.006	0.000	0.000	0.000	0.000
33	B	54	ASP	-1	-0.898	-0.951	23.017	-0.156	-0.156	0.000	0.000	0.000	0.000
34	B	55	ASN	0	-0.048	-0.026	26.226	0.001	0.001	0.000	0.000	0.000	0.000
35	B	56	GLY	0	0.003	0.012	26.337	0.009	0.009	0.000	0.000	0.000	0.000
36	B	57	TRP	0	-0.034	-0.019	18.407	-0.007	-0.007	0.000	0.000	0.000	0.000
37	B	58	LEU	0	0.018	0.013	22.499	0.018	0.018	0.000	0.000	0.000	0.000
38	B	59	GLN	0	0.005	0.009	21.505	0.012	0.012	0.000	0.000	0.000	0.000
39	B	60	LEU	0	-0.020	-0.009	16.989	0.003	0.003	0.000	0.000	0.000	0.000
40	B	61	ASN	0	-0.021	-0.029	17.850	0.007	0.007	0.000	0.000	0.000	0.000
41	B	62	THR	0	0.000	-0.021	20.536	-0.035	-0.035	0.000	0.000	0.000	0.000
42	B	63	ALA	0	-0.009	0.014	19.665	0.019	0.019	0.000	0.000	0.000	0.000
43	B	64	LYS	1	0.847	0.913	21.813	-0.139	-0.139	0.000	0.000	0.000	0.000
44	B	65	THR	0	-0.034	-0.022	17.384	0.033	0.033	0.000	0.000	0.000	0.000
45	B	66	ASP	-1	-0.761	-0.895	18.447	0.451	0.451	0.000	0.000	0.000	0.000
46	B	67	LYS	1	0.885	0.907	20.886	-0.401	-0.401	0.000	0.000	0.000	0.000
47	B	68	ASP	-1	-0.879	-0.916	18.026	0.409	0.409	0.000	0.000	0.000	0.000
48	B	69	GLY	0	0.013	-0.005	17.350	0.014	0.014	0.000	0.000	0.000	0.000
49	B	70	ARG	1	0.871	0.931	11.813	-0.702	-0.702	0.000	0.000	0.000	0.000
50	B	71	ILE	0	0.044	0.035	14.592	-0.048	-0.048	0.000	0.000	0.000	0.000
51	B	72	LYS	1	0.906	0.944	13.291	-0.684	-0.684	0.000	0.000	0.000	0.000
52	B	73	ALA	0	0.013	0.009	12.627	0.150	0.150	0.000	0.000	0.000	0.000
53	B	74	LEU	0	-0.002	0.005	13.228	-0.081	-0.081	0.000	0.000	0.000	0.000
54	B	75	TRP	0	0.013	0.010	12.231	-0.083	-0.083	0.000	0.000	0.000	0.000
55	B	76	PRO	0	0.023	0.024	14.887	0.039	0.039	0.000	0.000	0.000	0.000
56	B	77	GLU	-1	-0.942	-0.970	17.286	0.319	0.319	0.000	0.000	0.000	0.000
57	B	78	GLN	0	-0.021	-0.016	17.937	-0.037	-0.037	0.000	0.000	0.000	0.000
58	B	79	THR	0	0.002	-0.007	16.162	0.029	0.029	0.000	0.000	0.000	0.000
59	B	80	ALA	0	-0.005	0.018	12.400	-0.024	-0.024	0.000	0.000	0.000	0.000
60	B	81	THR	0	-0.003	-0.021	14.392	0.001	0.001	0.000	0.000	0.000	0.000
61	B	82	THR	0	0.026	0.017	11.698	0.025	0.025	0.000	0.000	0.000	0.000
62	B	83	GLY	0	0.023	0.021	13.470	0.070	0.070	0.000	0.000	0.000	0.000
63	B	84	ASP	-1	-0.807	-0.878	13.615	-0.567	-0.567	0.000	0.000	0.000	0.000
64	B	85	TYR	0	-0.032	-0.045	13.103	0.110	0.110	0.000	0.000	0.000	0.000
65	B	86	ARG	1	0.802	0.888	15.230	0.124	0.124	0.000	0.000	0.000	0.000
66	B	87	VAL	0	-0.005	0.010	13.414	0.073	0.073	0.000	0.000	0.000	0.000
67	B	88	VAL	0	0.002	0.001	16.325	-0.065	-0.065	0.000	0.000	0.000	0.000
68	B	89	PHE	0	0.015	0.010	13.282	0.055	0.055	0.000	0.000	0.000	0.000
69	B	90	LYS	1	0.850	0.909	19.538	0.026	0.026	0.000	0.000	0.000	0.000
70	B	91	THR	0	0.012	-0.025	19.946	0.020	0.020	0.000	0.000	0.000	0.000
71	B	92	GLY	0	0.056	0.042	23.078	0.003	0.003	0.000	0.000	0.000	0.000
72	B	93	ASP	-1	-0.883	-0.947	26.696	-0.010	-0.010	0.000	0.000	0.000	0.000
73	B	94	TYR	0	-0.046	-0.011	23.341	0.007	0.007	0.000	0.000	0.000	0.000
74	B	95	PHE	0	0.034	0.017	23.194	0.008	0.008	0.000	0.000	0.000	0.000
75	B	96	LYS	1	0.891	0.931	27.733	0.051	0.051	0.000	0.000	0.000	0.000
76	B	97	LYS	1	0.840	0.916	26.565	-0.058	-0.058	0.000	0.000	0.000	0.000
77	B	98	GLN	0	-0.097	-0.058	25.771	0.009	0.009	0.000	0.000	0.000	0.000
78	B	99	ASN	0	-0.056	-0.025	31.206	-0.004	-0.004	0.000	0.000	0.000	0.000
79	B	100	LEU	0	-0.047	-0.009	28.721	-0.007	-0.007	0.000	0.000	0.000	0.000
80	B	101	GLU	-1	-0.776	-0.870	30.843	-0.057	-0.057	0.000	0.000	0.000	0.000
81	B	102	SER	0	-0.057	-0.055	25.825	-0.005	-0.005	0.000	0.000	0.000	0.000
82	B	103	PHE	0	-0.022	-0.006	25.507	0.004	0.004	0.000	0.000	0.000	0.000
83	B	104	PHE	0	0.006	0.000	22.843	-0.016	-0.016	0.000	0.000	0.000	0.000
84	B	105	PRO	0	0.017	0.019	25.588	0.016	0.016	0.000	0.000	0.000	0.000
85	B	106	GLU	-1	-0.812	-0.905	22.962	-0.062	-0.062	0.000	0.000	0.000	0.000
86	B	107	ILE	0	-0.029	-0.005	17.368	-0.021	-0.021	0.000	0.000	0.000	0.000
87	B	108	PRO	0	0.026	0.023	18.652	0.025	0.025	0.000	0.000	0.000	0.000
88	B	109	VAL	0	-0.016	-0.023	12.033	-0.057	-0.057	0.000	0.000	0.000	0.000
89	B	110	GLU	-1	-0.820	-0.912	14.767	-0.311	-0.311	0.000	0.000	0.000	0.000
90	B	111	PHE	0	-0.065	-0.032	10.093	-0.108	-0.108	0.000	0.000	0.000	0.000
91	B	112	HIS	0	-0.011	-0.025	11.165	0.076	0.076	0.000	0.000	0.000	0.000
92	B	113	ILE	0	-0.027	0.007	8.706	-0.144	-0.144	0.000	0.000	0.000	0.000
93	B	114	ASN	0	0.046	0.014	7.263	0.074	0.074	0.000	0.000	0.000	0.000
94	B	115	LYS	1	0.869	0.929	5.354	2.334	2.334	0.000	0.000	0.000	0.000
95	B	116	VAL	0	0.055	0.029	7.554	-0.030	-0.030	0.000	0.000	0.000	0.000
96	B	117	ASN	0	-0.015	0.000	7.589	0.080	0.080	0.000	0.000	0.000	0.000
97	B	118	GLU	-1	-0.826	-0.895	2.921	-6.314	-4.243	0.499	-0.873	-1.698	-0.008
98	B	119	HIS	0	0.006	0.005	3.148	-0.221	0.661	0.026	-0.276	-0.632	0.000
99	B	120	TYR	0	-0.033	-0.024	2.768	-1.378	0.462	0.400	-0.875	-1.365	-0.012
100	B	121	HIS	0	0.041	0.042	4.949	-0.790	-0.648	-0.001	-0.007	-0.133	0.000
101	B	122	VAL	0	0.021	0.000	5.646	-0.581	-0.581	0.000	0.000	0.000	0.000
102	B	123	PRO	0	-0.047	-0.016	6.975	0.072	0.072	0.000	0.000	0.000	0.000
103	B	124	LEU	0	-0.006	0.013	10.043	-0.192	-0.192	0.000	0.000	0.000	0.000
104	B	125	LEU	0	0.007	0.017	12.752	0.091	0.091	0.000	0.000	0.000	0.000
105	B	126	LEU	0	0.033	0.005	15.239	-0.046	-0.046	0.000	0.000	0.000	0.000
106	B	127	SER	0	-0.006	-0.021	18.775	0.017	0.017	0.000	0.000	0.000	0.000
107	B	128	GLN	0	0.037	0.026	22.342	-0.011	-0.011	0.000	0.000	0.000	0.000
108	B	129	TYR	0	0.035	0.019	25.028	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	130	GLY	0	0.013	0.013	21.950	-0.019	-0.019	0.000	0.000	0.000	0.000
110	B	131	TYR	0	-0.019	-0.005	15.971	0.038	0.038	0.000	0.000	0.000	0.000
111	B	132	SER	0	-0.016	-0.012	13.636	-0.071	-0.071	0.000	0.000	0.000	0.000
112	B	133	THR	0	-0.036	-0.026	11.067	0.077	0.077	0.000	0.000	0.000	0.000
113	B	134	TYR	0	0.033	0.011	5.675	0.003	0.003	0.000	0.000	0.000	0.000
114	B	135	ARG	1	0.840	0.905	2.534	-2.118	1.192	3.451	-1.737	-5.023	0.004
115	B	136	GLY	0	-0.002	0.002	3.127	-5.320	-3.765	0.116	-0.818	-0.853	-0.007
116	B	137	SER	0	-0.005	-0.005	2.530	-2.125	0.886	2.099	-1.700	-3.409	0.001

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:22:HIS)