FMO DATABASE

FMODB ID: QVG1Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-388738.145536
FMO2-HF: Nuclear repulsion	362718.040914
FMO2-HF: Total energy	-26020.104621
FMO2-MP2: Total energy	-26097.667722

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.
-0.41	1.856	-0.015	-1.154	-1.096	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 : 0.035 / 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

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	0.006	-0.027	3.803	-0.643	1.559	-0.014	-1.151	-1.037	0.006
4	A	5	LEU	0	0.014	-0.001	6.260	0.497	0.497	0.000	0.000	0.000	0.000
5	A	6	ALA	0	0.040	0.008	9.051	0.174	0.174	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.843	-0.891	6.229	-3.352	-3.352	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.981	0.994	4.490	0.627	0.691	-0.001	-0.003	-0.059	0.000
8	A	9	GLN	0	-0.005	-0.013	9.300	0.152	0.152	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.923	0.961	10.783	1.200	1.200	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.027	0.014	8.702	0.081	0.081	0.000	0.000	0.000	0.000
11	A	12	ILE	0	-0.016	0.004	11.994	0.090	0.090	0.000	0.000	0.000	0.000
12	A	13	VAL	0	-0.013	-0.013	14.649	0.055	0.055	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.910	-0.978	15.014	-0.495	-0.495	0.000	0.000	0.000	0.000
14	A	15	GLY	0	-0.013	0.020	17.298	0.029	0.029	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.062	-0.023	18.388	0.036	0.036	0.000	0.000	0.000	0.000
16	A	17	PRO	0	0.046	0.029	21.854	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	18	HIS	0	-0.057	-0.071	24.560	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.048	-0.012	20.248	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	20	SER	0	0.049	0.035	20.359	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.117	0.043	16.747	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.058	-0.052	18.142	-0.042	-0.042	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.016	0.021	21.152	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.082	0.051	17.710	0.007	0.007	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.883	0.942	16.554	0.438	0.438	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.811	0.914	19.259	0.216	0.216	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.057	0.025	21.750	0.013	0.013	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.004	-0.006	16.202	0.007	0.007	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.894	0.948	19.967	0.400	0.400	0.000	0.000	0.000	0.000
29	A	30	HIS	0	-0.048	-0.006	22.276	0.022	0.022	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.031	0.003	23.559	0.013	0.013	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.020	0.013	21.977	0.016	0.016	0.000	0.000	0.000	0.000
32	A	33	SER	0	-0.046	-0.024	18.732	-0.023	-0.023	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.055	0.013	15.027	0.010	0.010	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.850	-0.926	18.446	-0.166	-0.166	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.926	0.973	21.159	0.247	0.247	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.045	-0.005	20.789	0.012	0.012	0.000	0.000	0.000	0.000
37	A	38	PHE	0	0.028	-0.013	19.008	0.014	0.014	0.000	0.000	0.000	0.000
38	A	39	THR	0	-0.043	-0.014	23.456	0.019	0.019	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.002	0.036	26.401	0.011	0.011	0.000	0.000	0.000	0.000
40	A	41	SER	0	-0.010	-0.051	28.389	0.007	0.007	0.000	0.000	0.000	0.000
41	A	42	VAL	0	0.039	-0.007	31.282	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.016	0.002	33.091	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.815	-0.875	30.772	-0.130	-0.130	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.008	-0.010	26.463	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	46	MET	0	-0.055	-0.019	30.093	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.911	0.979	32.144	0.114	0.114	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.027	-0.001	26.543	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.828	-0.913	29.537	-0.176	-0.176	0.000	0.000	0.000	0.000
49	A	50	GLY	0	-0.015	-0.021	28.625	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.031	-0.006	26.373	0.003	0.003	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.066	0.039	30.721	0.004	0.004	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.816	-0.936	33.339	-0.077	-0.077	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.970	0.977	34.668	0.075	0.075	0.000	0.000	0.000	0.000
54	A	55	ILE	0	0.077	0.045	28.397	0.002	0.002	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.019	0.020	29.793	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.828	0.899	30.506	0.072	0.072	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.884	-0.919	29.678	-0.086	-0.086	0.000	0.000	0.000	0.000
58	A	59	ILE	0	0.013	0.006	25.215	0.002	0.002	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.858	0.913	26.877	0.120	0.120	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.934	1.000	29.154	0.057	0.057	0.000	0.000	0.000	0.000
61	A	62	VAL	0	0.006	-0.011	23.917	0.007	0.007	0.000	0.000	0.000	0.000
62	A	63	ILE	0	-0.056	-0.018	23.625	0.004	0.004	0.000	0.000	0.000	0.000
63	A	64	THR	0	-0.090	-0.064	25.729	0.006	0.006	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.049	-0.004	28.641	0.007	0.007	0.000	0.000	0.000	0.000
65	A	66	PRO	0	-0.008	0.005	28.348	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	67	TYR	0	-0.073	-0.074	24.027	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.040	-0.029	27.823	0.005	0.005	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.864	-0.886	25.344	0.038	0.038	0.000	0.000	0.000	0.000

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