FMO DATABASE

FMODB ID: KGL33

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-388710.680838
FMO2-HF: Nuclear repulsion	362690.408283
FMO2-HF: Total energy	-26020.272555
FMO2-MP2: Total energy	-26097.80585

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.
0.722	2.479	-0.009	-0.843	-0.905	0.005

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 : 0.048 / q_NPA : 0.021

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	4	THR	0	0.039	-0.018	3.882	0.108	1.776	-0.008	-0.834	-0.826	0.005
4	A	5	LEU	0	0.008	0.000	6.387	0.478	0.478	0.000	0.000	0.000	0.000
5	A	6	ALA	0	0.053	0.021	9.438	0.173	0.173	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.860	-0.901	6.147	-3.265	-3.265	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.919	0.964	4.025	1.150	1.239	-0.001	-0.009	-0.079	0.000
8	A	9	GLN	0	0.005	-0.013	9.488	0.137	0.137	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.929	0.971	10.621	1.089	1.089	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.029	0.009	8.601	0.087	0.087	0.000	0.000	0.000	0.000
11	A	12	ILE	0	-0.008	0.006	12.319	0.082	0.082	0.000	0.000	0.000	0.000
12	A	13	VAL	0	-0.017	-0.009	14.915	0.054	0.054	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.896	-0.982	14.773	-0.444	-0.444	0.000	0.000	0.000	0.000
14	A	15	GLY	0	-0.001	0.024	17.089	0.030	0.030	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.042	-0.008	18.179	0.031	0.031	0.000	0.000	0.000	0.000
16	A	17	PRO	0	0.020	0.017	21.696	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	18	HIS	0	-0.022	-0.050	24.580	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.054	-0.014	20.069	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	20	SER	0	0.055	0.035	19.974	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.092	0.032	16.330	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.056	-0.043	17.898	-0.046	-0.046	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.018	0.025	20.930	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.063	0.032	17.444	0.002	0.002	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.876	0.938	16.416	0.380	0.380	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.797	0.917	19.291	0.189	0.189	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.046	0.019	21.507	0.009	0.009	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.002	-0.008	16.083	0.005	0.005	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.907	0.948	20.204	0.361	0.361	0.000	0.000	0.000	0.000
29	A	30	HIS	0	-0.026	0.009	22.568	0.021	0.021	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.036	0.017	23.580	0.016	0.016	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.005	0.008	21.590	0.012	0.012	0.000	0.000	0.000	0.000
32	A	33	SER	0	-0.061	-0.061	19.027	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.034	0.016	15.287	0.012	0.012	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.772	-0.860	18.730	-0.188	-0.188	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.878	0.946	21.322	0.255	0.255	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.040	-0.009	20.945	0.015	0.015	0.000	0.000	0.000	0.000
37	A	38	PHE	0	0.040	0.005	19.256	0.015	0.015	0.000	0.000	0.000	0.000
38	A	39	THR	0	-0.058	-0.039	23.570	0.019	0.019	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.009	0.035	26.722	0.012	0.012	0.000	0.000	0.000	0.000
40	A	41	SER	0	-0.005	-0.046	28.713	0.006	0.006	0.000	0.000	0.000	0.000
41	A	42	VAL	0	0.028	-0.012	31.433	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.027	0.008	33.276	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.821	-0.873	30.841	-0.127	-0.127	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.017	0.001	26.559	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	46	MET	0	-0.045	-0.016	30.140	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.892	0.963	31.890	0.111	0.111	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.024	0.003	26.210	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.826	-0.918	29.292	-0.165	-0.165	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.014	-0.008	28.457	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.037	-0.011	26.294	0.006	0.006	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.053	0.028	30.441	0.005	0.005	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.817	-0.925	33.048	-0.071	-0.071	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.929	0.948	34.201	0.068	0.068	0.000	0.000	0.000	0.000
54	A	55	ILE	0	0.037	0.036	28.303	0.001	0.001	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.014	0.016	29.570	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.831	0.903	30.695	0.065	0.065	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.837	-0.900	29.621	-0.074	-0.074	0.000	0.000	0.000	0.000
58	A	59	ILE	0	0.020	0.005	25.169	0.002	0.002	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.838	0.903	26.802	0.120	0.120	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.944	0.999	29.055	0.051	0.051	0.000	0.000	0.000	0.000
61	A	62	VAL	0	0.008	-0.011	23.836	0.006	0.006	0.000	0.000	0.000	0.000
62	A	63	ILE	0	-0.051	-0.011	23.553	0.002	0.002	0.000	0.000	0.000	0.000
63	A	64	THR	0	-0.082	-0.062	25.696	0.003	0.003	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.047	-0.011	28.452	0.007	0.007	0.000	0.000	0.000	0.000
65	A	66	PRO	0	-0.017	-0.001	28.335	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	67	TYR	0	-0.058	-0.062	23.475	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.027	-0.023	27.695	0.003	0.003	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.886	-0.896	25.318	0.037	0.037	0.000	0.000	0.000	0.000

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