FMO DATABASE

FMODB ID: 1425Z

Calculation Name: 3TXQ-A-Xray318

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	87
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-526969.717635
FMO2-HF: Nuclear repulsion	489845.198382
FMO2-HF: Total energy	-37124.519253
FMO2-MP2: Total energy	-37227.069982

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.
-3.109	-0.656	1.224	-1.575	-2.102	-0.01

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 : -0.020 / 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	28	ALA	0	0.002	-0.004	2.515	-3.755	-1.476	1.223	-1.554	-1.947	-0.010
4	A	29	PRO	0	0.000	-0.003	3.759	0.458	0.632	0.001	-0.021	-0.155	0.000
5	A	30	LEU	0	0.014	0.016	6.429	0.031	0.031	0.000	0.000	0.000	0.000
6	A	31	VAL	0	-0.004	-0.002	9.999	0.010	0.010	0.000	0.000	0.000	0.000
7	A	32	LEU	0	-0.012	-0.016	12.763	0.037	0.037	0.000	0.000	0.000	0.000
8	A	33	ARG	1	0.908	0.945	15.967	0.208	0.208	0.000	0.000	0.000	0.000
9	A	34	ASP	-1	-0.903	-0.944	18.906	-0.079	-0.079	0.000	0.000	0.000	0.000
10	A	35	PRO	0	-0.016	0.006	22.069	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	36	VAL	0	0.010	0.003	25.148	0.000	0.000	0.000	0.000	0.000	0.000
12	A	37	SER	0	0.012	0.011	28.577	0.005	0.005	0.000	0.000	0.000	0.000
13	A	38	ASN	0	-0.087	-0.070	31.175	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	39	PRO	0	0.024	0.009	34.242	0.005	0.005	0.000	0.000	0.000	0.000
15	A	40	ASN	0	-0.055	-0.047	36.775	0.002	0.002	0.000	0.000	0.000	0.000
16	A	41	ASN	0	-0.018	-0.021	38.153	0.003	0.003	0.000	0.000	0.000	0.000
17	A	42	ARG	1	1.018	1.005	36.088	0.012	0.012	0.000	0.000	0.000	0.000
18	A	43	LYS	1	0.933	0.986	36.415	0.012	0.012	0.000	0.000	0.000	0.000
19	A	44	ILE	0	0.043	0.029	34.110	0.001	0.001	0.000	0.000	0.000	0.000
20	A	45	ASP	-1	-0.717	-0.839	32.276	-0.038	-0.038	0.000	0.000	0.000	0.000
21	A	46	GLN	0	-0.040	-0.015	32.244	0.003	0.003	0.000	0.000	0.000	0.000
22	A	47	ASP	-1	-0.912	-0.947	33.622	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	48	ASP	-1	-0.895	-0.949	29.582	-0.042	-0.042	0.000	0.000	0.000	0.000
24	A	49	ASP	-1	-0.941	-0.984	29.052	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	50	TYR	0	-0.063	-0.039	29.834	0.007	0.007	0.000	0.000	0.000	0.000
26	A	51	GLU	-1	-0.952	-0.977	29.945	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	52	LEU	0	-0.042	-0.015	23.054	0.002	0.002	0.000	0.000	0.000	0.000
28	A	53	VAL	0	0.010	-0.005	26.298	0.009	0.009	0.000	0.000	0.000	0.000
29	A	54	ARG	1	0.995	0.992	28.259	0.000	0.000	0.000	0.000	0.000	0.000
30	A	55	ARG	1	0.923	0.974	20.828	0.038	0.038	0.000	0.000	0.000	0.000
31	A	56	ASN	0	0.009	-0.005	23.176	0.004	0.004	0.000	0.000	0.000	0.000
32	A	57	MET	0	0.002	0.004	25.139	0.018	0.018	0.000	0.000	0.000	0.000
33	A	58	HIS	0	-0.038	-0.018	27.828	0.007	0.007	0.000	0.000	0.000	0.000
34	A	59	TYR	0	0.011	-0.003	21.400	0.003	0.003	0.000	0.000	0.000	0.000
35	A	60	GLN	0	0.014	0.009	23.359	0.018	0.018	0.000	0.000	0.000	0.000
36	A	61	SER	0	-0.047	-0.018	24.615	0.013	0.013	0.000	0.000	0.000	0.000
37	A	62	GLN	0	-0.025	-0.020	24.619	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	63	MET	0	0.011	0.002	17.855	0.011	0.011	0.000	0.000	0.000	0.000
39	A	64	LEU	0	-0.008	-0.004	22.617	0.019	0.019	0.000	0.000	0.000	0.000
40	A	65	LEU	0	-0.004	-0.001	25.049	0.007	0.007	0.000	0.000	0.000	0.000
41	A	66	ASP	-1	-0.956	-0.974	21.432	0.194	0.194	0.000	0.000	0.000	0.000
42	A	67	MET	0	0.017	0.013	21.297	0.020	0.020	0.000	0.000	0.000	0.000
43	A	68	ALA	0	-0.002	-0.013	23.624	0.003	0.003	0.000	0.000	0.000	0.000
44	A	69	LYS	1	0.933	0.964	27.306	-0.109	-0.109	0.000	0.000	0.000	0.000
45	A	70	ILE	0	0.030	0.026	22.020	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	71	ALA	0	-0.024	-0.019	25.331	0.002	0.002	0.000	0.000	0.000	0.000
47	A	72	LEU	0	-0.014	-0.002	26.688	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	73	GLU	-1	-0.865	-0.943	28.886	0.113	0.113	0.000	0.000	0.000	0.000
49	A	74	ASN	0	-0.028	-0.014	23.906	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	75	ALA	0	-0.035	-0.027	28.374	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	76	LYS	1	0.837	0.926	30.965	-0.114	-0.114	0.000	0.000	0.000	0.000
52	A	77	ASN	0	-0.027	-0.011	30.676	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	78	ALA	0	-0.043	-0.018	29.252	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	79	ASP	-1	-0.944	-0.948	31.378	0.115	0.115	0.000	0.000	0.000	0.000
55	A	80	SER	0	0.043	0.020	30.203	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	81	PRO	0	0.053	0.007	32.170	0.004	0.004	0.000	0.000	0.000	0.000
57	A	82	ARG	1	0.946	0.974	24.621	-0.214	-0.214	0.000	0.000	0.000	0.000
58	A	83	HIS	0	0.037	0.027	25.608	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	84	VAL	0	0.028	0.015	29.208	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	85	GLU	-1	-0.934	-0.968	30.268	0.153	0.153	0.000	0.000	0.000	0.000
61	A	86	VAL	0	-0.018	-0.021	24.680	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	87	PHE	0	0.012	0.007	27.781	0.000	0.000	0.000	0.000	0.000	0.000
63	A	88	ALA	0	0.019	0.004	29.336	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	89	GLN	0	0.005	-0.006	27.101	0.004	0.004	0.000	0.000	0.000	0.000
65	A	90	LEU	0	0.011	0.017	24.018	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	91	MET	0	0.004	0.016	27.799	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	92	GLY	0	0.020	0.024	31.325	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	93	GLN	0	0.001	-0.012	25.733	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	94	MET	0	-0.025	-0.018	29.021	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	95	THR	0	-0.052	-0.038	29.996	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	96	THR	0	-0.019	-0.008	30.416	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	97	THR	0	0.036	0.017	27.952	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	98	ASN	0	-0.001	-0.006	30.338	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	99	LYS	1	0.898	0.957	33.536	-0.066	-0.066	0.000	0.000	0.000	0.000
75	A	100	GLU	-1	-0.900	-0.968	31.469	0.047	0.047	0.000	0.000	0.000	0.000
76	A	101	MET	0	0.014	0.033	32.039	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	102	LEU	0	-0.021	-0.022	33.991	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	103	LYS	1	0.919	0.954	36.239	-0.046	-0.046	0.000	0.000	0.000	0.000
79	A	104	MET	0	0.051	0.044	33.205	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	105	HIS	0	-0.020	-0.017	35.838	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	106	LYS	1	0.888	0.943	38.865	-0.028	-0.028	0.000	0.000	0.000	0.000
82	A	107	GLU	-1	-0.872	-0.935	36.672	0.020	0.020	0.000	0.000	0.000	0.000
83	A	108	MET	0	-0.018	0.000	36.720	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	109	LYS	1	0.895	0.952	39.310	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	110	ASP	-1	-0.934	-0.965	42.137	0.013	0.013	0.000	0.000	0.000	0.000
86	A	111	LEU	0	-0.092	-0.038	37.201	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	112	ALA	-1	-1.006	-0.984	41.744	-0.003	-0.003	0.000	0.000	0.000	0.000

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