FMO DATABASE

FMODB ID: R8G58

Calculation Name: 1X2I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1X2I

Chain ID: A

ChEMBL ID:

UniProt ID: Q8TZH8

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:

Apendix: None

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	68
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-388930.725681
FMO2-HF: Nuclear repulsion	362910.961963
FMO2-HF: Total energy	-26019.763718
FMO2-MP2: Total energy	-26097.349793

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-0.356	1.917	-0.014	-1.17	-1.088	0.006

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.019

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	4	THR	0	0.017	0.011	3.803	-0.649	1.567	-0.013	-1.169	-1.034	0.006
4	A	5	LEU	0	0.023	0.004	6.174	0.486	0.486	0.000	0.000	0.000	0.000
5	A	6	ALA	0	0.052	0.013	8.960	0.177	0.177	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.879	-0.943	5.941	-3.453	-3.453	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.996	1.005	4.632	0.701	0.758	-0.001	-0.001	-0.054	0.000
8	A	9	GLN	0	0.001	-0.012	9.216	0.121	0.121	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.907	0.951	10.749	1.238	1.238	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.036	0.020	8.704	0.084	0.084	0.000	0.000	0.000	0.000
11	A	12	ILE	0	-0.016	0.006	12.113	0.091	0.091	0.000	0.000	0.000	0.000
12	A	13	VAL	0	-0.019	-0.018	14.570	0.057	0.057	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.914	-0.977	14.850	-0.494	-0.494	0.000	0.000	0.000	0.000
14	A	15	GLY	0	-0.014	0.020	17.273	0.030	0.030	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.059	-0.023	18.371	0.037	0.037	0.000	0.000	0.000	0.000
16	A	17	PRO	0	0.040	0.028	21.837	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	18	HIS	0	-0.041	-0.064	24.546	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.054	-0.014	20.230	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	20	SER	0	0.051	0.040	20.375	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.117	0.042	16.849	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.086	-0.061	18.139	-0.042	-0.042	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.021	0.018	21.150	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.093	0.054	17.690	0.006	0.006	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.895	0.944	16.732	0.447	0.447	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.880	0.949	19.259	0.233	0.233	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.059	0.025	21.723	0.012	0.012	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.005	-0.005	16.160	0.007	0.007	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.885	0.944	19.810	0.416	0.416	0.000	0.000	0.000	0.000
29	A	30	HIS	0	-0.028	0.008	22.276	0.021	0.021	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.041	0.009	23.485	0.012	0.012	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.047	0.031	21.894	0.017	0.017	0.000	0.000	0.000	0.000
32	A	33	SER	0	-0.044	-0.032	18.653	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.064	0.023	14.995	0.010	0.010	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.914	-0.954	18.367	-0.151	-0.151	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.908	0.945	21.084	0.265	0.265	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.036	-0.001	20.540	0.011	0.011	0.000	0.000	0.000	0.000
37	A	38	PHE	0	-0.004	-0.029	18.691	0.014	0.014	0.000	0.000	0.000	0.000
38	A	39	THR	0	-0.039	-0.012	23.377	0.020	0.020	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.016	0.040	26.324	0.011	0.011	0.000	0.000	0.000	0.000
40	A	41	SER	0	-0.025	-0.026	28.308	0.008	0.008	0.000	0.000	0.000	0.000
41	A	42	VAL	0	0.045	-0.001	31.200	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.014	0.001	33.009	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.858	-0.931	30.812	-0.137	-0.137	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.005	-0.006	26.460	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	46	MET	0	-0.057	-0.022	30.009	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.915	0.979	32.121	0.118	0.118	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.023	0.002	26.574	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.896	-0.953	29.593	-0.170	-0.170	0.000	0.000	0.000	0.000
49	A	50	GLY	0	-0.019	-0.019	28.617	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.030	-0.004	26.481	0.003	0.003	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.068	0.038	30.710	0.005	0.005	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.915	-0.992	33.326	-0.081	-0.081	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.955	0.966	34.644	0.078	0.078	0.000	0.000	0.000	0.000
54	A	55	ILE	0	0.083	0.050	28.372	0.003	0.003	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.024	0.022	29.777	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.936	0.958	30.424	0.075	0.075	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.888	-0.915	29.621	-0.091	-0.091	0.000	0.000	0.000	0.000
58	A	59	ILE	0	0.016	0.008	25.137	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.917	0.951	26.807	0.122	0.122	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.937	1.003	29.075	0.061	0.061	0.000	0.000	0.000	0.000
61	A	62	VAL	0	0.003	-0.012	23.801	0.007	0.007	0.000	0.000	0.000	0.000
62	A	63	ILE	0	-0.059	-0.020	23.565	0.004	0.004	0.000	0.000	0.000	0.000
63	A	64	THR	0	-0.089	-0.060	25.656	0.007	0.007	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.047	-0.007	28.592	0.008	0.008	0.000	0.000	0.000	0.000
65	A	66	PRO	0	-0.010	0.006	28.284	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	67	TYR	0	-0.068	-0.064	24.364	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.036	-0.025	27.768	0.005	0.005	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.869	-0.898	25.638	0.035	0.035	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)