FMO DATABASE

FMODB ID: G5691

Calculation Name: 3I42-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3I42

Chain ID: A

ChEMBL ID:
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UniProt ID: Q1H0I3

Base Structure: X-ray

Registration Date: 2023-09-21

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	119
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-982658.30714
FMO2-HF: Nuclear repulsion	936283.196243
FMO2-HF: Total energy	-46375.110897
FMO2-MP2: Total energy	-46509.111807

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:17:SER)

Summations of interaction energy for fragment #1(A:17:SER)

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.
-3.355	-1.1	-0.013	-1.099	-1.143	0.001

Interaction energy analysis for fragmet #1(A:17:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.016

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	A	19	GLN	0	0.027	0.023	3.901	1.272	3.527	-0.013	-1.099	-1.143	0.001
4	A	20	GLN	0	-0.027	-0.009	5.801	-0.754	-0.754	0.000	0.000	0.000	0.000
5	A	21	ALA	0	0.009	-0.002	8.995	0.103	0.103	0.000	0.000	0.000	0.000
6	A	22	LEU	0	-0.019	0.006	12.429	-0.025	-0.025	0.000	0.000	0.000	0.000
7	A	23	ILE	0	-0.008	0.003	16.097	0.003	0.003	0.000	0.000	0.000	0.000
8	A	24	VAL	0	-0.020	-0.016	19.155	0.012	0.012	0.000	0.000	0.000	0.000
9	A	25	GLU	-1	-0.824	-0.912	22.577	-0.099	-0.099	0.000	0.000	0.000	0.000
10	A	26	ASP	-1	-0.884	-0.946	25.317	-0.056	-0.056	0.000	0.000	0.000	0.000
11	A	27	TYR	0	-0.005	0.001	28.419	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	28	GLN	0	-0.014	-0.032	26.747	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	29	ALA	0	0.030	0.023	25.958	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	30	ALA	0	-0.013	0.010	26.256	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	31	ALA	0	0.033	0.014	22.912	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	32	GLU	-1	-0.830	-0.886	21.452	-0.165	-0.165	0.000	0.000	0.000	0.000
17	A	33	THR	0	-0.001	-0.008	21.423	-0.031	-0.031	0.000	0.000	0.000	0.000
18	A	34	PHE	0	-0.027	-0.023	18.217	-0.028	-0.028	0.000	0.000	0.000	0.000
19	A	35	LYS	1	0.828	0.902	15.767	0.308	0.308	0.000	0.000	0.000	0.000
20	A	36	GLU	-1	-0.929	-0.961	16.634	-0.369	-0.369	0.000	0.000	0.000	0.000
21	A	37	LEU	0	-0.062	-0.029	17.180	-0.071	-0.071	0.000	0.000	0.000	0.000
22	A	38	LEU	0	0.000	0.006	13.637	-0.053	-0.053	0.000	0.000	0.000	0.000
23	A	39	GLU	-1	-0.787	-0.875	12.558	-0.617	-0.617	0.000	0.000	0.000	0.000
24	A	40	MET	0	-0.096	-0.051	12.692	-0.131	-0.131	0.000	0.000	0.000	0.000
25	A	41	LEU	0	-0.058	-0.023	12.498	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	42	GLY	0	-0.009	0.004	8.650	-0.157	-0.157	0.000	0.000	0.000	0.000
27	A	43	PHE	0	-0.018	-0.016	7.896	-0.358	-0.358	0.000	0.000	0.000	0.000
28	A	44	GLN	0	-0.005	0.009	8.476	0.217	0.217	0.000	0.000	0.000	0.000
29	A	45	ALA	0	0.005	-0.006	10.671	0.163	0.163	0.000	0.000	0.000	0.000
30	A	46	ASP	-1	-0.780	-0.845	13.998	-0.033	-0.033	0.000	0.000	0.000	0.000
31	A	47	TYR	0	-0.079	-0.081	16.409	0.001	0.001	0.000	0.000	0.000	0.000
32	A	48	VAL	0	-0.032	-0.011	19.967	0.010	0.010	0.000	0.000	0.000	0.000
33	A	49	MET	0	-0.002	-0.005	22.941	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	50	SER	0	-0.003	-0.019	26.088	0.004	0.004	0.000	0.000	0.000	0.000
35	A	51	GLY	0	0.042	-0.017	25.620	0.003	0.003	0.000	0.000	0.000	0.000
36	A	52	THR	0	-0.062	-0.047	25.815	0.015	0.015	0.000	0.000	0.000	0.000
37	A	53	ASP	-1	-0.874	-0.914	24.221	0.009	0.009	0.000	0.000	0.000	0.000
38	A	54	ALA	0	0.004	0.005	21.655	0.011	0.011	0.000	0.000	0.000	0.000
39	A	55	LEU	0	0.003	-0.004	21.351	0.023	0.023	0.000	0.000	0.000	0.000
40	A	56	HIS	0	-0.014	0.012	22.575	0.027	0.027	0.000	0.000	0.000	0.000
41	A	57	ALA	0	0.021	0.023	18.575	0.016	0.016	0.000	0.000	0.000	0.000
42	A	58	MET	0	0.012	0.007	16.111	0.016	0.016	0.000	0.000	0.000	0.000
43	A	59	SER	0	-0.079	-0.038	18.436	0.032	0.032	0.000	0.000	0.000	0.000
44	A	60	THR	0	-0.121	-0.072	18.563	0.006	0.006	0.000	0.000	0.000	0.000
45	A	61	ARG	1	0.768	0.870	11.034	-0.031	-0.031	0.000	0.000	0.000	0.000
46	A	62	GLY	0	0.024	0.024	12.269	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	63	TYR	0	-0.057	-0.068	10.845	0.071	0.071	0.000	0.000	0.000	0.000
48	A	64	ASP	-1	-0.764	-0.855	7.329	1.778	1.778	0.000	0.000	0.000	0.000
49	A	65	ALA	0	-0.003	0.002	9.923	-0.110	-0.110	0.000	0.000	0.000	0.000
50	A	66	VAL	0	0.004	-0.011	12.774	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	67	PHE	0	0.012	0.008	14.038	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	68	ILE	0	-0.013	-0.011	18.861	0.005	0.005	0.000	0.000	0.000	0.000
53	A	69	ASP	-1	-0.743	-0.853	22.463	-0.071	-0.071	0.000	0.000	0.000	0.000
54	A	70	LEU	0	-0.060	-0.042	25.816	0.015	0.015	0.000	0.000	0.000	0.000
55	A	71	ASN	0	-0.124	-0.062	28.448	0.013	0.013	0.000	0.000	0.000	0.000
56	A	72	LEU	0	0.033	0.025	25.819	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	73	PRO	0	-0.024	-0.012	30.159	0.005	0.005	0.000	0.000	0.000	0.000
58	A	74	ASP	-1	-0.793	-0.878	30.059	0.007	0.007	0.000	0.000	0.000	0.000
59	A	75	THR	0	-0.052	-0.036	28.460	0.009	0.009	0.000	0.000	0.000	0.000
60	A	76	SER	0	0.041	0.036	30.987	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	77	GLY	0	0.078	0.034	26.771	0.008	0.008	0.000	0.000	0.000	0.000
62	A	78	LEU	0	-0.019	-0.014	26.445	0.010	0.010	0.000	0.000	0.000	0.000
63	A	79	ALA	0	-0.023	-0.012	28.584	0.009	0.009	0.000	0.000	0.000	0.000
64	A	80	LEU	0	0.040	0.038	24.218	0.009	0.009	0.000	0.000	0.000	0.000
65	A	81	VAL	0	0.013	0.007	21.949	0.014	0.014	0.000	0.000	0.000	0.000
66	A	82	LYS	1	0.762	0.867	23.897	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	83	GLN	0	-0.047	-0.022	26.187	0.014	0.014	0.000	0.000	0.000	0.000
68	A	84	LEU	0	0.013	-0.003	20.739	0.012	0.012	0.000	0.000	0.000	0.000
69	A	85	ARG	1	0.787	0.857	18.911	-0.081	-0.081	0.000	0.000	0.000	0.000
70	A	86	ALA	0	-0.044	-0.007	21.986	0.013	0.013	0.000	0.000	0.000	0.000
71	A	87	LEU	0	-0.010	0.011	20.850	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	88	PRO	0	-0.043	-0.022	21.287	0.013	0.013	0.000	0.000	0.000	0.000
73	A	89	MET	0	-0.046	-0.009	16.215	0.020	0.020	0.000	0.000	0.000	0.000
74	A	90	GLU	-1	-0.975	-0.984	12.358	0.813	0.813	0.000	0.000	0.000	0.000
75	A	91	LYS	1	0.846	0.909	7.332	-1.691	-1.691	0.000	0.000	0.000	0.000
76	A	92	THR	0	-0.048	-0.032	13.397	-0.055	-0.055	0.000	0.000	0.000	0.000
77	A	93	SER	0	-0.006	-0.016	12.841	0.006	0.006	0.000	0.000	0.000	0.000
78	A	94	LYS	1	0.805	0.899	12.813	-0.225	-0.225	0.000	0.000	0.000	0.000
79	A	95	PHE	0	0.028	-0.005	14.981	-0.021	-0.021	0.000	0.000	0.000	0.000
80	A	96	VAL	0	-0.019	-0.020	16.674	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	97	ALA	0	0.007	0.016	19.553	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	98	VAL	0	0.013	0.001	22.030	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	99	SER	0	-0.028	-0.043	24.672	0.012	0.012	0.000	0.000	0.000	0.000
84	A	100	GLY	0	0.025	0.012	28.408	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	101	PHE	0	-0.082	-0.043	31.452	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	102	ALA	0	0.015	0.017	30.917	0.007	0.007	0.000	0.000	0.000	0.000
87	A	103	LYS	1	0.777	0.871	31.773	0.037	0.037	0.000	0.000	0.000	0.000
88	A	104	ASN	0	-0.004	-0.004	34.342	0.003	0.003	0.000	0.000	0.000	0.000
89	A	105	ASP	-1	-0.689	-0.817	30.970	-0.042	-0.042	0.000	0.000	0.000	0.000
90	A	106	LEU	0	-0.002	0.011	27.309	0.008	0.008	0.000	0.000	0.000	0.000
91	A	107	GLY	0	0.006	-0.002	31.174	0.000	0.000	0.000	0.000	0.000	0.000
92	A	108	LYS	1	0.802	0.859	31.417	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	109	GLU	-1	-0.773	-0.873	30.255	0.028	0.028	0.000	0.000	0.000	0.000
94	A	110	ALA	0	0.002	0.008	27.659	0.006	0.006	0.000	0.000	0.000	0.000
95	A	111	CYS	0	-0.027	-0.023	26.298	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	112	GLU	-1	-0.820	-0.881	26.337	0.029	0.029	0.000	0.000	0.000	0.000
97	A	113	LEU	0	-0.010	0.002	24.532	0.012	0.012	0.000	0.000	0.000	0.000
98	A	114	PHE	0	-0.006	0.008	21.478	0.013	0.013	0.000	0.000	0.000	0.000
99	A	115	ASP	-1	-0.776	-0.844	17.754	0.107	0.107	0.000	0.000	0.000	0.000
100	A	116	PHE	0	0.020	0.012	14.834	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	117	TYR	0	-0.043	-0.038	20.123	0.010	0.010	0.000	0.000	0.000	0.000
102	A	118	LEU	0	0.010	0.013	19.394	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	119	GLU	-1	-0.858	-0.930	23.744	-0.068	-0.068	0.000	0.000	0.000	0.000
104	A	120	LYS	1	0.782	0.883	26.581	0.079	0.079	0.000	0.000	0.000	0.000
105	A	121	PRO	0	-0.058	-0.034	27.817	0.009	0.009	0.000	0.000	0.000	0.000
106	A	122	ILE	0	0.040	0.011	21.024	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	123	ASP	-1	-0.787	-0.879	22.609	-0.260	-0.260	0.000	0.000	0.000	0.000
108	A	124	ILE	0	0.039	0.015	17.576	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	125	ALA	0	-0.039	-0.023	18.530	-0.032	-0.032	0.000	0.000	0.000	0.000
110	A	126	SER	0	-0.063	-0.063	20.503	0.002	0.002	0.000	0.000	0.000	0.000
111	A	127	LEU	0	-0.013	-0.004	16.537	0.016	0.016	0.000	0.000	0.000	0.000
112	A	128	GLU	-1	-0.856	-0.907	14.273	-0.567	-0.567	0.000	0.000	0.000	0.000
113	A	129	PRO	0	0.048	0.028	14.573	-0.039	-0.039	0.000	0.000	0.000	0.000
114	A	130	ILE	0	-0.031	-0.005	15.162	0.029	0.029	0.000	0.000	0.000	0.000
115	A	131	LEU	0	-0.005	-0.013	11.464	0.050	0.050	0.000	0.000	0.000	0.000
116	A	132	GLN	0	-0.091	-0.062	10.593	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	133	SER	0	-0.069	-0.043	11.670	0.022	0.022	0.000	0.000	0.000	0.000
118	A	134	ILE	0	-0.100	-0.043	8.797	0.115	0.115	0.000	0.000	0.000	0.000
119	A	135	GLU	-1	-0.973	-0.959	5.493	-2.558	-2.558	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:SER)