FMO DATABASE

FMODB ID: GN371

Calculation Name: 3TXQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TXQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q6U9F0

Base Structure: X-ray

Registration Date: 2023-06-20

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	87
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-528447.881563
FMO2-HF: Nuclear repulsion	491321.879602
FMO2-HF: Total energy	-37126.001961
FMO2-MP2: Total energy	-37228.587899

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:26:VAL)

Summations of interaction energy for fragment #1(A:26:VAL)

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.
-2.736	-0.247	0.897	-1.447	-1.939	-0.007

Interaction energy analysis for fragmet #1(A:26:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.024

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	28	ALA	0	0.004	-0.002	2.614	-3.226	-0.913	0.897	-1.427	-1.783	-0.007
4	A	29	PRO	0	0.001	-0.004	3.788	0.379	0.555	0.000	-0.020	-0.156	0.000
5	A	30	LEU	0	0.010	0.015	6.527	0.010	0.010	0.000	0.000	0.000	0.000
6	A	31	VAL	0	-0.005	-0.003	10.103	0.008	0.008	0.000	0.000	0.000	0.000
7	A	32	LEU	0	-0.015	-0.014	12.835	0.033	0.033	0.000	0.000	0.000	0.000
8	A	33	ARG	1	0.912	0.945	16.064	0.188	0.188	0.000	0.000	0.000	0.000
9	A	34	ASP	-1	-0.879	-0.936	18.984	-0.073	-0.073	0.000	0.000	0.000	0.000
10	A	35	PRO	0	-0.026	0.004	22.156	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	36	VAL	0	0.005	0.000	25.237	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	37	SER	0	0.005	-0.005	28.658	0.005	0.005	0.000	0.000	0.000	0.000
13	A	38	ASN	0	-0.078	-0.064	31.272	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	39	PRO	0	0.015	0.002	34.295	0.004	0.004	0.000	0.000	0.000	0.000
15	A	40	ASN	0	-0.067	-0.048	36.883	0.002	0.002	0.000	0.000	0.000	0.000
16	A	41	ASN	0	-0.010	-0.015	38.385	0.002	0.002	0.000	0.000	0.000	0.000
17	A	42	ARG	1	1.023	1.009	35.925	0.009	0.009	0.000	0.000	0.000	0.000
18	A	43	LYS	1	0.792	0.911	36.523	0.012	0.012	0.000	0.000	0.000	0.000
19	A	44	ILE	0	0.043	0.021	33.926	0.002	0.002	0.000	0.000	0.000	0.000
20	A	45	ASP	-1	-0.720	-0.829	32.366	-0.033	-0.033	0.000	0.000	0.000	0.000
21	A	46	GLN	0	-0.010	-0.002	32.350	0.001	0.001	0.000	0.000	0.000	0.000
22	A	47	ASP	-1	-0.841	-0.913	33.731	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	48	ASP	-1	-0.870	-0.931	29.659	-0.038	-0.038	0.000	0.000	0.000	0.000
24	A	49	ASP	-1	-0.927	-0.974	28.758	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	50	TYR	0	-0.083	-0.054	29.949	0.007	0.007	0.000	0.000	0.000	0.000
26	A	51	GLU	-1	-0.927	-0.969	29.906	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	52	LEU	0	-0.049	-0.012	23.256	0.003	0.003	0.000	0.000	0.000	0.000
28	A	53	VAL	0	0.005	-0.012	26.409	0.009	0.009	0.000	0.000	0.000	0.000
29	A	54	ARG	1	0.942	0.960	28.381	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	55	ARG	1	0.887	0.949	20.856	0.026	0.026	0.000	0.000	0.000	0.000
31	A	56	ASN	0	0.027	0.013	23.332	0.004	0.004	0.000	0.000	0.000	0.000
32	A	57	MET	0	0.017	0.014	25.238	0.016	0.016	0.000	0.000	0.000	0.000
33	A	58	HIS	0	0.007	0.012	27.831	0.004	0.004	0.000	0.000	0.000	0.000
34	A	59	TYR	0	0.029	0.006	21.209	0.004	0.004	0.000	0.000	0.000	0.000
35	A	60	GLN	0	0.013	0.015	23.360	0.013	0.013	0.000	0.000	0.000	0.000
36	A	61	SER	0	-0.040	-0.018	24.617	0.012	0.012	0.000	0.000	0.000	0.000
37	A	62	GLN	0	-0.017	-0.017	24.578	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	63	MET	0	-0.005	-0.006	18.140	0.014	0.014	0.000	0.000	0.000	0.000
39	A	64	LEU	0	-0.011	-0.004	22.614	0.019	0.019	0.000	0.000	0.000	0.000
40	A	65	LEU	0	0.013	0.007	25.046	0.007	0.007	0.000	0.000	0.000	0.000
41	A	66	ASP	-1	-0.888	-0.938	22.211	0.170	0.170	0.000	0.000	0.000	0.000
42	A	67	MET	0	0.005	0.008	21.268	0.020	0.020	0.000	0.000	0.000	0.000
43	A	68	ALA	0	0.003	-0.006	23.616	0.004	0.004	0.000	0.000	0.000	0.000
44	A	69	LYS	1	0.866	0.925	26.039	-0.132	-0.132	0.000	0.000	0.000	0.000
45	A	70	ILE	0	0.019	0.016	21.981	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	71	ALA	0	-0.032	-0.022	25.293	0.002	0.002	0.000	0.000	0.000	0.000
47	A	72	LEU	0	-0.008	0.005	26.676	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	73	GLU	-1	-0.778	-0.879	28.945	0.111	0.111	0.000	0.000	0.000	0.000
49	A	74	ASN	0	-0.017	-0.003	24.061	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	75	ALA	0	-0.033	-0.025	28.374	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	76	LYS	1	0.768	0.871	30.951	-0.115	-0.115	0.000	0.000	0.000	0.000
52	A	77	ASN	0	-0.052	-0.033	31.038	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	78	ALA	0	-0.040	-0.015	29.265	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	79	ASP	-1	-0.935	-0.947	31.378	0.112	0.112	0.000	0.000	0.000	0.000
55	A	80	SER	0	0.013	0.002	29.715	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	81	PRO	0	0.059	0.007	32.156	0.004	0.004	0.000	0.000	0.000	0.000
57	A	82	ARG	1	0.901	0.939	24.949	-0.202	-0.202	0.000	0.000	0.000	0.000
58	A	83	HIS	0	0.046	0.039	25.933	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	84	VAL	0	0.037	0.018	29.196	0.000	0.000	0.000	0.000	0.000	0.000
60	A	85	GLU	-1	-0.878	-0.926	29.592	0.159	0.159	0.000	0.000	0.000	0.000
61	A	86	VAL	0	0.003	-0.013	24.659	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	87	PHE	0	0.011	0.006	27.773	0.000	0.000	0.000	0.000	0.000	0.000
63	A	88	ALA	0	0.019	0.004	29.327	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	89	GLN	0	-0.032	-0.019	27.195	0.004	0.004	0.000	0.000	0.000	0.000
65	A	90	LEU	0	0.006	0.016	23.848	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	91	MET	0	0.014	0.018	27.793	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	92	GLY	0	0.028	0.030	31.320	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	93	GLN	0	0.006	-0.008	25.645	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	94	MET	0	-0.026	-0.020	29.019	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	95	THR	0	-0.038	-0.033	29.994	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	96	THR	0	-0.043	-0.026	30.459	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	97	THR	0	0.018	0.008	27.966	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	98	ASN	0	-0.002	-0.005	30.340	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	99	LYS	1	0.922	0.973	33.537	-0.070	-0.070	0.000	0.000	0.000	0.000
75	A	100	GLU	-1	-0.783	-0.889	31.720	0.046	0.046	0.000	0.000	0.000	0.000
76	A	101	MET	0	0.035	0.034	31.483	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	102	LEU	0	-0.006	-0.007	33.996	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	103	LYS	1	0.783	0.864	36.013	-0.049	-0.049	0.000	0.000	0.000	0.000
79	A	104	MET	0	0.026	0.036	32.918	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	105	HIS	0	0.001	-0.011	35.912	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	106	LYS	1	0.912	0.961	38.991	-0.029	-0.029	0.000	0.000	0.000	0.000
82	A	107	GLU	-1	-0.891	-0.946	36.763	0.020	0.020	0.000	0.000	0.000	0.000
83	A	108	MET	0	-0.019	0.002	36.707	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	109	LYS	1	0.841	0.920	39.436	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	110	ASP	-1	-0.909	-0.957	42.571	0.014	0.014	0.000	0.000	0.000	0.000
86	A	111	LEU	0	-0.040	-0.005	37.425	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	112	ALA	0	-0.057	-0.009	41.874	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:VAL)