FMO DATABASE

FMODB ID: 89G1Y

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	OptH
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	-968031.651345
FMO2-HF: Nuclear repulsion	922264.874349
FMO2-HF: Total energy	-45766.776996
FMO2-MP2: Total energy	-45903.423752

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.
-19.788	-6.945	6.282	-6.352	-12.771	-0.017

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 : 0.003 / 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

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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	0.020	0.015	3.804	-0.749	0.476	-0.006	-0.516	-0.704	0.003
4	B	25	GLN	0	-0.016	-0.004	4.967	-0.388	-0.388	0.000	0.000	0.000	0.000
5	B	26	GLN	0	0.010	-0.004	8.246	-0.374	-0.374	0.000	0.000	0.000	0.000
6	B	27	ASN	0	-0.013	-0.002	10.860	-0.088	-0.088	0.000	0.000	0.000	0.000
7	B	28	ILE	0	0.038	0.026	7.543	0.230	0.230	0.000	0.000	0.000	0.000
8	B	29	LEU	0	-0.003	0.005	7.863	0.119	0.119	0.000	0.000	0.000	0.000
9	B	30	SER	0	-0.018	-0.008	9.296	0.090	0.090	0.000	0.000	0.000	0.000
10	B	31	VAL	0	0.031	0.020	10.383	0.023	0.023	0.000	0.000	0.000	0.000
11	B	32	HIS	0	-0.095	-0.064	11.994	0.198	0.198	0.000	0.000	0.000	0.000
12	B	33	ILE	0	0.021	0.028	13.507	-0.096	-0.096	0.000	0.000	0.000	0.000
13	B	34	LEU	0	-0.026	-0.016	13.321	0.047	0.047	0.000	0.000	0.000	0.000
14	B	35	ASN	0	0.056	0.033	17.364	-0.086	-0.086	0.000	0.000	0.000	0.000
15	B	36	GLN	0	0.005	-0.027	17.423	0.036	0.036	0.000	0.000	0.000	0.000
16	B	37	GLN	0	0.006	0.008	20.949	-0.028	-0.028	0.000	0.000	0.000	0.000
17	B	38	THR	0	-0.001	0.002	23.805	0.008	0.008	0.000	0.000	0.000	0.000
18	B	39	GLY	0	0.006	0.014	21.186	0.013	0.013	0.000	0.000	0.000	0.000
19	B	40	LYS	1	0.881	0.940	21.576	-0.207	-0.207	0.000	0.000	0.000	0.000
20	B	41	PRO	0	-0.001	0.001	18.920	-0.030	-0.030	0.000	0.000	0.000	0.000
21	B	42	ALA	0	0.005	0.021	19.582	-0.027	-0.027	0.000	0.000	0.000	0.000
22	B	43	ALA	0	-0.024	-0.014	20.746	0.027	0.027	0.000	0.000	0.000	0.000
23	B	44	ASP	-1	-0.927	-0.961	23.092	0.147	0.147	0.000	0.000	0.000	0.000
24	B	45	VAL	0	-0.048	-0.013	21.003	-0.038	-0.038	0.000	0.000	0.000	0.000
25	B	46	THR	0	-0.013	-0.012	21.720	0.033	0.033	0.000	0.000	0.000	0.000
26	B	47	VAL	0	-0.007	-0.012	16.754	-0.027	-0.027	0.000	0.000	0.000	0.000
27	B	48	THR	0	0.024	0.014	20.210	0.028	0.028	0.000	0.000	0.000	0.000
28	B	49	LEU	0	-0.013	0.005	14.819	-0.017	-0.017	0.000	0.000	0.000	0.000
29	B	50	GLU	-1	-0.828	-0.899	18.200	-0.137	-0.137	0.000	0.000	0.000	0.000
30	B	51	LYS	1	0.977	0.978	17.706	0.192	0.192	0.000	0.000	0.000	0.000
31	B	52	LYS	1	0.943	0.981	18.492	0.495	0.495	0.000	0.000	0.000	0.000
32	B	53	ALA	0	-0.045	-0.024	20.346	-0.023	-0.023	0.000	0.000	0.000	0.000
33	B	54	ASP	-1	-0.896	-0.954	22.820	-0.237	-0.237	0.000	0.000	0.000	0.000
34	B	55	ASN	0	-0.059	-0.029	25.936	-0.009	-0.009	0.000	0.000	0.000	0.000
35	B	56	GLY	0	0.019	0.021	26.218	0.016	0.016	0.000	0.000	0.000	0.000
36	B	57	TRP	0	-0.024	-0.018	18.517	-0.003	-0.003	0.000	0.000	0.000	0.000
37	B	58	LEU	0	0.022	0.017	22.567	0.025	0.025	0.000	0.000	0.000	0.000
38	B	59	GLN	0	0.006	0.001	21.747	0.014	0.014	0.000	0.000	0.000	0.000
39	B	60	LEU	0	-0.041	-0.020	16.887	0.001	0.001	0.000	0.000	0.000	0.000
40	B	61	ASN	0	-0.011	-0.022	18.451	0.008	0.008	0.000	0.000	0.000	0.000
41	B	62	THR	0	-0.002	0.000	20.880	-0.034	-0.034	0.000	0.000	0.000	0.000
42	B	63	ALA	0	-0.017	0.008	19.853	0.023	0.023	0.000	0.000	0.000	0.000
43	B	64	LYS	1	0.953	0.974	21.870	-0.177	-0.177	0.000	0.000	0.000	0.000
44	B	65	THR	0	-0.035	-0.010	17.820	0.030	0.030	0.000	0.000	0.000	0.000
45	B	66	ASP	-1	-0.758	-0.884	19.050	0.538	0.538	0.000	0.000	0.000	0.000
46	B	67	LYS	1	0.921	0.937	21.730	-0.480	-0.480	0.000	0.000	0.000	0.000
47	B	68	ASP	-1	-0.927	-0.961	18.835	0.532	0.532	0.000	0.000	0.000	0.000
48	B	69	GLY	0	-0.006	-0.011	18.184	0.035	0.035	0.000	0.000	0.000	0.000
49	B	70	ARG	1	0.889	0.934	11.674	-1.028	-1.028	0.000	0.000	0.000	0.000
50	B	71	ILE	0	0.077	0.064	15.275	-0.057	-0.057	0.000	0.000	0.000	0.000
51	B	72	LYS	1	0.917	0.938	12.634	-1.243	-1.243	0.000	0.000	0.000	0.000
52	B	73	ALA	0	0.015	0.007	12.444	0.154	0.154	0.000	0.000	0.000	0.000
53	B	74	LEU	0	0.004	0.007	13.828	-0.086	-0.086	0.000	0.000	0.000	0.000
54	B	75	TRP	0	-0.003	0.005	12.293	-0.098	-0.098	0.000	0.000	0.000	0.000
55	B	76	PRO	0	0.026	0.021	15.028	0.048	0.048	0.000	0.000	0.000	0.000
56	B	77	GLU	-1	-0.934	-0.966	17.270	0.306	0.306	0.000	0.000	0.000	0.000
57	B	78	GLN	0	0.001	-0.013	17.788	-0.025	-0.025	0.000	0.000	0.000	0.000
58	B	79	THR	0	-0.003	-0.003	15.440	0.032	0.032	0.000	0.000	0.000	0.000
59	B	80	ALA	0	-0.011	0.017	12.032	-0.031	-0.031	0.000	0.000	0.000	0.000
60	B	81	THR	0	0.011	-0.007	14.056	-0.007	-0.007	0.000	0.000	0.000	0.000
61	B	82	THR	0	-0.010	0.020	11.597	0.035	0.035	0.000	0.000	0.000	0.000
62	B	83	GLY	0	0.020	0.011	13.161	0.091	0.091	0.000	0.000	0.000	0.000
63	B	84	ASP	-1	-0.860	-0.919	13.587	-0.831	-0.831	0.000	0.000	0.000	0.000
64	B	85	TYR	0	-0.047	-0.070	13.177	0.162	0.162	0.000	0.000	0.000	0.000
65	B	86	ARG	1	0.856	0.911	15.716	0.152	0.152	0.000	0.000	0.000	0.000
66	B	87	VAL	0	-0.020	0.007	13.660	0.075	0.075	0.000	0.000	0.000	0.000
67	B	88	VAL	0	0.006	0.004	16.638	-0.061	-0.061	0.000	0.000	0.000	0.000
68	B	89	PHE	0	0.009	-0.002	13.579	0.066	0.066	0.000	0.000	0.000	0.000
69	B	90	LYS	1	0.911	0.955	19.729	0.010	0.010	0.000	0.000	0.000	0.000
70	B	91	THR	0	0.001	-0.027	20.422	0.021	0.021	0.000	0.000	0.000	0.000
71	B	92	GLY	0	0.074	0.055	23.496	0.006	0.006	0.000	0.000	0.000	0.000
72	B	93	ASP	-1	-0.906	-0.968	26.961	0.015	0.015	0.000	0.000	0.000	0.000
73	B	94	TYR	0	-0.066	-0.024	24.206	0.012	0.012	0.000	0.000	0.000	0.000
74	B	95	PHE	0	0.057	0.005	23.771	0.011	0.011	0.000	0.000	0.000	0.000
75	B	96	LYS	1	1.013	1.031	28.179	0.013	0.013	0.000	0.000	0.000	0.000
76	B	97	LYS	1	0.902	0.952	28.128	-0.092	-0.092	0.000	0.000	0.000	0.000
77	B	98	GLN	0	-0.046	-0.026	26.422	0.003	0.003	0.000	0.000	0.000	0.000
78	B	99	ASN	0	-0.048	-0.015	31.693	-0.005	-0.005	0.000	0.000	0.000	0.000
79	B	100	LEU	0	-0.050	-0.019	29.190	-0.007	-0.007	0.000	0.000	0.000	0.000
80	B	101	GLU	-1	-0.934	-0.959	31.173	-0.045	-0.045	0.000	0.000	0.000	0.000
81	B	102	SER	0	-0.050	-0.040	25.898	-0.002	-0.002	0.000	0.000	0.000	0.000
82	B	103	PHE	0	-0.007	0.001	25.826	0.001	0.001	0.000	0.000	0.000	0.000
83	B	104	PHE	0	-0.007	-0.011	23.208	-0.016	-0.016	0.000	0.000	0.000	0.000
84	B	105	PRO	0	0.002	0.020	25.769	0.020	0.020	0.000	0.000	0.000	0.000
85	B	106	GLU	-1	-0.861	-0.948	23.377	-0.066	-0.066	0.000	0.000	0.000	0.000
86	B	107	ILE	0	-0.027	-0.015	17.757	-0.023	-0.023	0.000	0.000	0.000	0.000
87	B	108	PRO	0	0.011	0.020	18.865	0.027	0.027	0.000	0.000	0.000	0.000
88	B	109	VAL	0	-0.005	-0.011	12.324	-0.055	-0.055	0.000	0.000	0.000	0.000
89	B	110	GLU	-1	-0.921	-0.964	15.142	-0.447	-0.447	0.000	0.000	0.000	0.000
90	B	111	PHE	0	-0.074	-0.037	10.205	-0.116	-0.116	0.000	0.000	0.000	0.000
91	B	112	HIS	0	0.002	-0.012	10.375	0.065	0.065	0.000	0.000	0.000	0.000
92	B	113	ILE	0	-0.032	0.006	8.258	-0.251	-0.251	0.000	0.000	0.000	0.000
93	B	114	ASN	0	0.041	0.010	6.286	0.112	0.112	0.000	0.000	0.000	0.000
94	B	115	LYS	1	0.921	0.956	6.335	2.373	2.373	0.000	0.000	0.000	0.000
95	B	116	VAL	0	0.063	0.029	7.007	-0.085	-0.085	0.000	0.000	0.000	0.000
96	B	117	ASN	0	-0.037	-0.013	7.784	-0.053	-0.053	0.000	0.000	0.000	0.000
97	B	118	GLU	-1	-0.870	-0.931	2.700	-7.932	-5.401	0.546	-1.151	-1.925	-0.009
98	B	119	HIS	0	-0.020	-0.004	3.205	0.066	0.743	0.016	-0.188	-0.504	0.000
99	B	120	TYR	0	-0.032	-0.026	3.131	-0.592	0.812	0.094	-0.581	-0.917	-0.005
100	B	121	HIS	0	0.056	0.052	5.421	-0.378	-0.378	0.000	0.000	0.000	0.000
101	B	122	VAL	0	0.036	0.007	6.171	-0.491	-0.491	0.000	0.000	0.000	0.000
102	B	123	PRO	0	-0.056	-0.021	7.365	0.067	0.067	0.000	0.000	0.000	0.000
103	B	124	LEU	0	0.011	0.015	10.620	-0.226	-0.226	0.000	0.000	0.000	0.000
104	B	125	LEU	0	-0.033	-0.011	12.948	0.095	0.095	0.000	0.000	0.000	0.000
105	B	126	LEU	0	0.010	-0.010	15.735	-0.063	-0.063	0.000	0.000	0.000	0.000
106	B	127	SER	0	-0.005	-0.006	19.242	0.030	0.030	0.000	0.000	0.000	0.000
107	B	128	GLN	0	0.030	0.004	22.611	-0.007	-0.007	0.000	0.000	0.000	0.000
108	B	129	TYR	0	0.040	0.012	25.487	-0.009	-0.009	0.000	0.000	0.000	0.000
109	B	130	GLY	0	0.012	0.015	22.198	-0.023	-0.023	0.000	0.000	0.000	0.000
110	B	131	TYR	0	-0.015	-0.008	16.417	0.053	0.053	0.000	0.000	0.000	0.000
111	B	132	SER	0	-0.020	-0.002	13.897	-0.059	-0.059	0.000	0.000	0.000	0.000
112	B	133	THR	0	-0.003	-0.004	11.495	0.092	0.092	0.000	0.000	0.000	0.000
113	B	134	TYR	0	0.005	-0.004	6.127	0.024	0.024	0.000	0.000	0.000	0.000
114	B	135	ARG	1	0.880	0.946	2.473	-2.955	0.693	3.790	-2.013	-5.425	0.007
115	B	136	GLY	0	-0.019	-0.014	3.717	-2.655	-1.999	0.007	-0.297	-0.366	-0.002
116	B	137	SER	0	0.004	-0.002	2.470	-3.558	-0.856	1.835	-1.606	-2.930	-0.011

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