FMO DATABASE

FMODB ID: NNZRQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-968683.664987
FMO2-HF: Nuclear repulsion	922916.32534
FMO2-HF: Total energy	-45767.339647
FMO2-MP2: Total energy	-45903.98827

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.
-17.073	-5.405	6.469	-5.916	-12.217	-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 : 0.001 / q_NPA : -0.007

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	0.022	0.016	3.804	-0.804	0.405	-0.004	-0.518	-0.687	0.002
4	B	25	GLN	0	-0.009	0.003	4.637	-0.205	-0.075	-0.001	-0.004	-0.125	0.000
5	B	26	GLN	0	-0.016	-0.018	8.239	-0.365	-0.365	0.000	0.000	0.000	0.000
6	B	27	ASN	0	-0.006	0.001	10.831	-0.059	-0.059	0.000	0.000	0.000	0.000
7	B	28	ILE	0	0.030	0.020	7.510	0.216	0.216	0.000	0.000	0.000	0.000
8	B	29	LEU	0	-0.006	0.008	7.764	0.130	0.130	0.000	0.000	0.000	0.000
9	B	30	SER	0	-0.007	0.005	9.309	0.086	0.086	0.000	0.000	0.000	0.000
10	B	31	VAL	0	0.032	0.020	10.385	0.008	0.008	0.000	0.000	0.000	0.000
11	B	32	HIS	0	-0.084	-0.060	11.944	0.177	0.177	0.000	0.000	0.000	0.000
12	B	33	ILE	0	0.021	0.025	13.517	-0.098	-0.098	0.000	0.000	0.000	0.000
13	B	34	LEU	0	-0.027	-0.012	13.354	0.046	0.046	0.000	0.000	0.000	0.000
14	B	35	ASN	0	0.053	0.021	17.322	-0.083	-0.083	0.000	0.000	0.000	0.000
15	B	36	GLN	0	-0.009	-0.026	17.682	0.008	0.008	0.000	0.000	0.000	0.000
16	B	37	GLN	0	-0.002	-0.001	20.915	-0.024	-0.024	0.000	0.000	0.000	0.000
17	B	38	THR	0	-0.001	0.001	23.738	0.008	0.008	0.000	0.000	0.000	0.000
18	B	39	GLY	0	0.001	0.012	21.087	0.013	0.013	0.000	0.000	0.000	0.000
19	B	40	LYS	1	0.881	0.940	21.447	-0.140	-0.140	0.000	0.000	0.000	0.000
20	B	41	PRO	0	0.004	0.006	18.791	-0.028	-0.028	0.000	0.000	0.000	0.000
21	B	42	ALA	0	0.004	0.022	19.544	-0.020	-0.020	0.000	0.000	0.000	0.000
22	B	43	ALA	0	-0.013	-0.007	20.731	0.026	0.026	0.000	0.000	0.000	0.000
23	B	44	ASP	-1	-0.823	-0.915	23.061	0.116	0.116	0.000	0.000	0.000	0.000
24	B	45	VAL	0	-0.023	-0.006	21.032	-0.032	-0.032	0.000	0.000	0.000	0.000
25	B	46	THR	0	0.003	-0.005	21.775	0.038	0.038	0.000	0.000	0.000	0.000
26	B	47	VAL	0	-0.009	-0.008	16.850	-0.027	-0.027	0.000	0.000	0.000	0.000
27	B	48	THR	0	0.031	0.018	20.329	0.025	0.025	0.000	0.000	0.000	0.000
28	B	49	LEU	0	-0.015	0.003	14.582	-0.015	-0.015	0.000	0.000	0.000	0.000
29	B	50	GLU	-1	-0.806	-0.877	18.098	-0.108	-0.108	0.000	0.000	0.000	0.000
30	B	51	LYS	1	0.945	0.956	17.491	0.130	0.130	0.000	0.000	0.000	0.000
31	B	52	LYS	1	0.804	0.893	18.467	0.439	0.439	0.000	0.000	0.000	0.000
32	B	53	ALA	0	-0.040	-0.021	20.350	-0.016	-0.016	0.000	0.000	0.000	0.000
33	B	54	ASP	-1	-0.888	-0.948	22.823	-0.177	-0.177	0.000	0.000	0.000	0.000
34	B	55	ASN	0	-0.058	-0.031	25.957	-0.009	-0.009	0.000	0.000	0.000	0.000
35	B	56	GLY	0	0.019	0.022	26.191	0.013	0.013	0.000	0.000	0.000	0.000
36	B	57	TRP	0	-0.039	-0.022	18.424	0.001	0.001	0.000	0.000	0.000	0.000
37	B	58	LEU	0	0.022	0.018	22.521	0.020	0.020	0.000	0.000	0.000	0.000
38	B	59	GLN	0	0.005	0.005	21.687	0.015	0.015	0.000	0.000	0.000	0.000
39	B	60	LEU	0	-0.033	-0.015	16.854	0.003	0.003	0.000	0.000	0.000	0.000
40	B	61	ASN	0	-0.011	-0.024	18.269	0.005	0.005	0.000	0.000	0.000	0.000
41	B	62	THR	0	-0.009	-0.015	20.761	-0.032	-0.032	0.000	0.000	0.000	0.000
42	B	63	ALA	0	-0.012	0.011	19.677	0.022	0.022	0.000	0.000	0.000	0.000
43	B	64	LYS	1	0.854	0.923	21.804	-0.170	-0.170	0.000	0.000	0.000	0.000
44	B	65	THR	0	-0.041	-0.019	17.726	0.029	0.029	0.000	0.000	0.000	0.000
45	B	66	ASP	-1	-0.782	-0.900	18.769	0.488	0.488	0.000	0.000	0.000	0.000
46	B	67	LYS	1	0.865	0.895	21.721	-0.447	-0.447	0.000	0.000	0.000	0.000
47	B	68	ASP	-1	-0.872	-0.917	18.815	0.456	0.456	0.000	0.000	0.000	0.000
48	B	69	GLY	0	0.007	-0.008	18.081	0.024	0.024	0.000	0.000	0.000	0.000
49	B	70	ARG	1	0.876	0.934	11.840	-0.852	-0.852	0.000	0.000	0.000	0.000
50	B	71	ILE	0	0.081	0.064	15.267	-0.049	-0.049	0.000	0.000	0.000	0.000
51	B	72	LYS	1	0.930	0.945	12.826	-1.106	-1.106	0.000	0.000	0.000	0.000
52	B	73	ALA	0	0.006	0.003	12.462	0.154	0.154	0.000	0.000	0.000	0.000
53	B	74	LEU	0	0.012	0.010	13.685	-0.084	-0.084	0.000	0.000	0.000	0.000
54	B	75	TRP	0	-0.004	0.008	12.166	-0.088	-0.088	0.000	0.000	0.000	0.000
55	B	76	PRO	0	0.030	0.024	14.940	0.040	0.040	0.000	0.000	0.000	0.000
56	B	77	GLU	-1	-0.942	-0.970	17.221	0.340	0.340	0.000	0.000	0.000	0.000
57	B	78	GLN	0	0.009	-0.008	17.765	-0.037	-0.037	0.000	0.000	0.000	0.000
58	B	79	THR	0	-0.007	-0.005	15.686	0.033	0.033	0.000	0.000	0.000	0.000
59	B	80	ALA	0	-0.014	0.018	12.087	-0.033	-0.033	0.000	0.000	0.000	0.000
60	B	81	THR	0	0.023	-0.001	14.118	-0.007	-0.007	0.000	0.000	0.000	0.000
61	B	82	THR	0	0.002	0.020	11.521	0.033	0.033	0.000	0.000	0.000	0.000
62	B	83	GLY	0	0.024	0.013	13.214	0.067	0.067	0.000	0.000	0.000	0.000
63	B	84	ASP	-1	-0.816	-0.882	13.602	-0.630	-0.630	0.000	0.000	0.000	0.000
64	B	85	TYR	0	-0.028	-0.054	13.187	0.126	0.126	0.000	0.000	0.000	0.000
65	B	86	ARG	1	0.839	0.892	15.660	0.114	0.114	0.000	0.000	0.000	0.000
66	B	87	VAL	0	-0.014	0.008	13.836	0.067	0.067	0.000	0.000	0.000	0.000
67	B	88	VAL	0	-0.011	-0.004	16.845	-0.060	-0.060	0.000	0.000	0.000	0.000
68	B	89	PHE	0	0.016	0.002	13.642	0.058	0.058	0.000	0.000	0.000	0.000
69	B	90	LYS	1	0.855	0.927	19.869	0.010	0.010	0.000	0.000	0.000	0.000
70	B	91	THR	0	0.008	-0.025	20.577	0.021	0.021	0.000	0.000	0.000	0.000
71	B	92	GLY	0	0.064	0.050	23.599	0.004	0.004	0.000	0.000	0.000	0.000
72	B	93	ASP	-1	-0.891	-0.959	27.080	0.010	0.010	0.000	0.000	0.000	0.000
73	B	94	TYR	0	-0.045	-0.009	23.924	0.009	0.009	0.000	0.000	0.000	0.000
74	B	95	PHE	0	0.046	0.009	23.834	0.010	0.010	0.000	0.000	0.000	0.000
75	B	96	LYS	1	0.948	0.982	28.237	0.030	0.030	0.000	0.000	0.000	0.000
76	B	97	LYS	1	0.867	0.950	27.461	-0.091	-0.091	0.000	0.000	0.000	0.000
77	B	98	GLN	0	-0.100	-0.065	26.324	0.011	0.011	0.000	0.000	0.000	0.000
78	B	99	ASN	0	-0.060	-0.024	31.712	-0.005	-0.005	0.000	0.000	0.000	0.000
79	B	100	LEU	0	-0.043	-0.013	29.216	-0.007	-0.007	0.000	0.000	0.000	0.000
80	B	101	GLU	-1	-0.831	-0.893	31.249	-0.040	-0.040	0.000	0.000	0.000	0.000
81	B	102	SER	0	-0.058	-0.055	26.044	-0.004	-0.004	0.000	0.000	0.000	0.000
82	B	103	PHE	0	-0.016	-0.002	26.047	0.002	0.002	0.000	0.000	0.000	0.000
83	B	104	PHE	0	0.003	-0.007	23.240	-0.014	-0.014	0.000	0.000	0.000	0.000
84	B	105	PRO	0	0.010	0.021	25.933	0.017	0.017	0.000	0.000	0.000	0.000
85	B	106	GLU	-1	-0.808	-0.914	23.542	-0.048	-0.048	0.000	0.000	0.000	0.000
86	B	107	ILE	0	-0.033	-0.015	17.938	-0.023	-0.023	0.000	0.000	0.000	0.000
87	B	108	PRO	0	0.022	0.027	19.053	0.025	0.025	0.000	0.000	0.000	0.000
88	B	109	VAL	0	-0.014	-0.017	12.580	-0.057	-0.057	0.000	0.000	0.000	0.000
89	B	110	GLU	-1	-0.847	-0.921	15.397	-0.348	-0.348	0.000	0.000	0.000	0.000
90	B	111	PHE	0	-0.071	-0.037	9.972	-0.107	-0.107	0.000	0.000	0.000	0.000
91	B	112	HIS	0	-0.007	-0.023	10.732	0.065	0.065	0.000	0.000	0.000	0.000
92	B	113	ILE	0	-0.028	0.011	8.407	-0.175	-0.175	0.000	0.000	0.000	0.000
93	B	114	ASN	0	0.044	0.008	6.732	0.068	0.068	0.000	0.000	0.000	0.000
94	B	115	LYS	1	0.885	0.939	5.243	2.700	2.700	0.000	0.000	0.000	0.000
95	B	116	VAL	0	0.060	0.030	7.118	-0.038	-0.038	0.000	0.000	0.000	0.000
96	B	117	ASN	0	-0.032	-0.006	7.601	0.042	0.042	0.000	0.000	0.000	0.000
97	B	118	GLU	-1	-0.821	-0.899	2.698	-6.465	-4.442	0.550	-0.837	-1.736	-0.006
98	B	119	HIS	0	-0.006	0.000	3.225	-0.054	0.651	0.018	-0.193	-0.528	0.000
99	B	120	TYR	0	-0.033	-0.033	2.999	-0.829	0.724	0.156	-0.671	-1.038	-0.007
100	B	121	HIS	0	0.047	0.037	5.446	-0.335	-0.335	0.000	0.000	0.000	0.000
101	B	122	VAL	0	0.033	0.008	6.285	-0.514	-0.514	0.000	0.000	0.000	0.000
102	B	123	PRO	0	-0.046	-0.012	7.443	0.083	0.083	0.000	0.000	0.000	0.000
103	B	124	LEU	0	0.003	0.013	10.659	-0.204	-0.204	0.000	0.000	0.000	0.000
104	B	125	LEU	0	-0.035	-0.011	13.085	0.087	0.087	0.000	0.000	0.000	0.000
105	B	126	LEU	0	0.015	-0.010	15.762	-0.052	-0.052	0.000	0.000	0.000	0.000
106	B	127	SER	0	0.025	0.009	19.290	0.021	0.021	0.000	0.000	0.000	0.000
107	B	128	GLN	0	0.036	0.015	22.660	-0.006	-0.006	0.000	0.000	0.000	0.000
108	B	129	TYR	0	0.031	0.010	25.561	-0.005	-0.005	0.000	0.000	0.000	0.000
109	B	130	GLY	0	0.015	0.015	22.321	-0.021	-0.021	0.000	0.000	0.000	0.000
110	B	131	TYR	0	-0.017	-0.007	16.438	0.042	0.042	0.000	0.000	0.000	0.000
111	B	132	SER	0	-0.015	-0.003	14.084	-0.058	-0.058	0.000	0.000	0.000	0.000
112	B	133	THR	0	-0.010	-0.012	11.582	0.083	0.083	0.000	0.000	0.000	0.000
113	B	134	TYR	0	0.016	0.005	6.196	-0.006	-0.006	0.000	0.000	0.000	0.000
114	B	135	ARG	1	0.849	0.920	2.474	-2.363	0.707	3.309	-1.745	-4.633	0.003
115	B	136	GLY	0	-0.012	-0.007	3.838	-2.659	-2.079	0.004	-0.232	-0.351	-0.001
116	B	137	SER	0	0.005	-0.002	2.439	-3.654	-1.256	2.437	-1.716	-3.119	-0.011

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