FMO DATABASE

FMODB ID: YQL32

Calculation Name: 1TX9-B-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TX9

Chain ID: B

ChEMBL ID:

UniProt ID: P69486

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	132
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1136773.844892
FMO2-HF: Nuclear repulsion	1086064.409368
FMO2-HF: Total energy	-50709.435523
FMO2-MP2: Total energy	-50858.238116

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(B:5:ACE )

Summations of interaction energy for fragment #1(B:5:ACE )

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.
2.1	3.771	0.417	-0.858	-1.231	-0.001

Interaction energy analysis for fragmet #1(B:5:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.012

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	B	7	GLN	0	0.013	0.013	3.850	0.919	1.907	-0.005	-0.471	-0.511	-0.001
4	B	8	SER	0	-0.008	0.002	2.685	0.083	0.360	0.388	-0.273	-0.393	0.000
5	B	9	VAL	0	0.069	0.021	3.184	-0.269	-0.022	0.034	-0.096	-0.186	0.000
6	B	10	ARG	1	0.952	0.976	5.439	0.997	0.997	0.000	0.000	0.000	0.000
7	B	11	PHE	0	-0.003	0.028	7.593	0.085	0.085	0.000	0.000	0.000	0.000
8	B	12	GLN	0	0.039	0.013	7.014	0.000	0.000	0.000	0.000	0.000	0.000
9	B	13	THR	0	0.020	0.036	9.338	0.002	0.002	0.000	0.000	0.000	0.000
10	B	14	ALA	0	-0.033	-0.011	11.559	0.009	0.009	0.000	0.000	0.000	0.000
11	B	15	LEU	0	-0.014	-0.012	11.254	0.016	0.016	0.000	0.000	0.000	0.000
12	B	16	ALA	0	-0.056	-0.036	13.564	0.004	0.004	0.000	0.000	0.000	0.000
13	B	17	SER	0	0.028	0.008	15.269	-0.009	-0.009	0.000	0.000	0.000	0.000
14	B	18	ILE	0	0.000	-0.006	17.293	0.003	0.003	0.000	0.000	0.000	0.000
15	B	19	LYS	1	0.929	0.943	15.503	-0.149	-0.149	0.000	0.000	0.000	0.000
16	B	20	LEU	0	-0.021	0.004	19.683	0.001	0.001	0.000	0.000	0.000	0.000
17	B	21	ILE	0	0.014	0.019	21.413	-0.004	-0.004	0.000	0.000	0.000	0.000
18	B	22	GLN	0	-0.112	-0.023	23.379	0.003	0.003	0.000	0.000	0.000	0.000
19	B	23	ALA	0	0.016	-0.023	25.833	0.005	0.005	0.000	0.000	0.000	0.000
20	B	24	SER	0	-0.031	-0.007	25.354	-0.002	-0.002	0.000	0.000	0.000	0.000
21	B	25	ALA	0	-0.009	0.018	25.969	-0.004	-0.004	0.000	0.000	0.000	0.000
22	B	26	VAL	0	0.018	0.001	27.918	0.005	0.005	0.000	0.000	0.000	0.000
23	B	27	LEU	0	-0.017	-0.009	24.904	-0.005	-0.005	0.000	0.000	0.000	0.000
24	B	28	ASP	-1	-0.937	-0.950	29.073	-0.022	-0.022	0.000	0.000	0.000	0.000
25	B	29	LEU	0	-0.050	-0.054	28.657	0.001	0.001	0.000	0.000	0.000	0.000
26	B	30	THR	0	0.036	0.040	32.928	0.003	0.003	0.000	0.000	0.000	0.000
27	B	31	GLH	0	-0.011	-0.064	35.572	0.002	0.002	0.000	0.000	0.000	0.000
28	B	32	ASP	-1	-0.861	-0.887	36.640	0.001	0.001	0.000	0.000	0.000	0.000
29	B	33	ASP	-1	-0.874	-0.953	33.654	-0.007	-0.007	0.000	0.000	0.000	0.000
30	B	34	PHE	0	0.001	0.011	28.722	0.001	0.001	0.000	0.000	0.000	0.000
31	B	35	ASP	-1	-0.879	-0.920	32.399	0.016	0.016	0.000	0.000	0.000	0.000
32	B	36	PHE	0	-0.053	-0.014	32.907	0.002	0.002	0.000	0.000	0.000	0.000
33	B	37	LEU	0	-0.036	-0.023	27.062	0.001	0.001	0.000	0.000	0.000	0.000
34	B	38	THR	0	-0.015	-0.031	28.273	0.003	0.003	0.000	0.000	0.000	0.000
35	B	39	SER	0	-0.076	-0.047	30.507	0.005	0.005	0.000	0.000	0.000	0.000
36	B	40	ASN	0	-0.070	-0.053	32.543	-0.001	-0.001	0.000	0.000	0.000	0.000
37	B	41	LYS	1	0.987	0.980	34.120	-0.008	-0.008	0.000	0.000	0.000	0.000
38	B	42	VAL	0	0.010	-0.003	35.061	-0.002	-0.002	0.000	0.000	0.000	0.000
39	B	43	TRP	0	-0.040	-0.002	28.390	-0.002	-0.002	0.000	0.000	0.000	0.000
40	B	44	ILE	0	-0.011	0.010	35.335	0.000	0.000	0.000	0.000	0.000	0.000
41	B	45	ALA	0	0.032	0.001	37.158	-0.002	-0.002	0.000	0.000	0.000	0.000
42	B	46	THR	0	0.044	-0.004	37.079	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	47	ASP	-1	-0.899	-0.944	36.110	-0.004	-0.004	0.000	0.000	0.000	0.000
44	B	48	ARG	1	0.952	0.988	31.256	0.019	0.019	0.000	0.000	0.000	0.000
45	B	49	SER	0	-0.026	-0.032	33.139	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	50	ARG	1	0.939	0.980	33.645	0.002	0.002	0.000	0.000	0.000	0.000
47	B	51	ALA	0	0.066	0.045	30.509	0.000	0.000	0.000	0.000	0.000	0.000
48	B	52	ARG	1	0.977	0.998	28.796	0.031	0.031	0.000	0.000	0.000	0.000
49	B	53	ARG	1	0.959	0.965	28.701	0.029	0.029	0.000	0.000	0.000	0.000
50	B	54	CYS	0	-0.009	0.024	29.640	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	55	VAL	0	0.039	0.001	24.050	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	56	GLU	-1	-0.917	-0.976	24.571	-0.052	-0.052	0.000	0.000	0.000	0.000
53	B	57	ALA	0	0.032	0.019	25.480	-0.005	-0.005	0.000	0.000	0.000	0.000
54	B	58	CYS	0	-0.060	-0.004	23.594	0.001	0.001	0.000	0.000	0.000	0.000
55	B	59	VAL	0	0.014	0.004	20.185	-0.005	-0.005	0.000	0.000	0.000	0.000
56	B	60	TYR	0	-0.012	-0.018	21.250	-0.008	-0.008	0.000	0.000	0.000	0.000
57	B	61	GLY	0	0.067	0.057	23.169	-0.006	-0.006	0.000	0.000	0.000	0.000
58	B	62	THR	0	-0.038	-0.065	18.569	0.003	0.003	0.000	0.000	0.000	0.000
59	B	63	LEU	0	-0.092	-0.026	17.431	-0.007	-0.007	0.000	0.000	0.000	0.000
60	B	64	ASP	-1	-0.772	-0.891	20.373	-0.079	-0.079	0.000	0.000	0.000	0.000
61	B	65	PHE	0	-0.110	-0.049	21.280	0.000	0.000	0.000	0.000	0.000	0.000
62	B	66	VAL	0	-0.015	-0.005	16.394	0.004	0.004	0.000	0.000	0.000	0.000
63	B	67	GLY	0	-0.049	-0.009	19.397	-0.009	-0.009	0.000	0.000	0.000	0.000
64	B	68	TYR	0	-0.073	-0.026	13.357	-0.030	-0.030	0.000	0.000	0.000	0.000
65	B	69	PRO	0	0.012	-0.003	18.757	0.016	0.016	0.000	0.000	0.000	0.000
66	B	70	ARG	1	0.894	0.919	20.203	0.066	0.066	0.000	0.000	0.000	0.000
67	B	71	PHE	0	-0.029	0.010	22.118	0.009	0.009	0.000	0.000	0.000	0.000
68	B	72	PRO	0	0.023	0.000	19.225	0.011	0.011	0.000	0.000	0.000	0.000
69	B	73	ALA	0	0.008	0.007	19.381	-0.013	-0.013	0.000	0.000	0.000	0.000
70	B	74	PRO	0	-0.003	0.003	14.330	-0.006	-0.006	0.000	0.000	0.000	0.000
71	B	75	VAL	0	0.081	0.037	13.768	0.032	0.032	0.000	0.000	0.000	0.000
72	B	76	GLU	-1	-0.872	-0.955	10.062	-0.284	-0.284	0.000	0.000	0.000	0.000
73	B	77	PHE	0	0.052	0.005	13.430	0.044	0.044	0.000	0.000	0.000	0.000
74	B	78	ILE	0	0.008	0.025	16.382	0.025	0.025	0.000	0.000	0.000	0.000
75	B	79	ALA	0	0.003	-0.001	15.290	0.019	0.019	0.000	0.000	0.000	0.000
76	B	80	ALA	0	-0.004	-0.006	15.147	0.021	0.021	0.000	0.000	0.000	0.000
77	B	81	VAL	0	-0.022	-0.008	17.020	0.011	0.011	0.000	0.000	0.000	0.000
78	B	82	ILE	0	-0.036	-0.012	20.078	0.006	0.006	0.000	0.000	0.000	0.000
79	B	83	ALA	0	-0.053	-0.042	18.486	0.007	0.007	0.000	0.000	0.000	0.000
80	B	84	TYR	0	-0.106	-0.054	19.749	0.010	0.010	0.000	0.000	0.000	0.000
81	B	85	TYR	0	0.044	0.018	21.490	0.001	0.001	0.000	0.000	0.000	0.000
82	B	86	VAL	0	-0.006	0.016	24.419	-0.001	-0.001	0.000	0.000	0.000	0.000
83	B	87	HIS	0	0.088	0.061	25.744	0.009	0.009	0.000	0.000	0.000	0.000
84	B	88	PRO	0	-0.043	-0.046	26.443	-0.003	-0.003	0.000	0.000	0.000	0.000
85	B	89	VAL	0	-0.050	-0.011	28.059	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	90	ASN	0	0.061	0.000	29.708	-0.003	-0.003	0.000	0.000	0.000	0.000
87	B	91	ILE	0	0.039	0.021	23.063	-0.004	-0.004	0.000	0.000	0.000	0.000
88	B	92	GLN	0	0.034	0.013	25.347	-0.006	-0.006	0.000	0.000	0.000	0.000
89	B	93	THR	0	-0.014	0.017	26.342	-0.007	-0.007	0.000	0.000	0.000	0.000
90	B	94	ALA	0	0.058	0.014	25.513	-0.006	-0.006	0.000	0.000	0.000	0.000
91	B	95	CYS	0	-0.081	-0.009	22.532	-0.005	-0.005	0.000	0.000	0.000	0.000
92	B	96	LEU	0	0.027	-0.009	24.347	-0.008	-0.008	0.000	0.000	0.000	0.000
93	B	97	ILE	0	-0.090	-0.033	27.019	-0.005	-0.005	0.000	0.000	0.000	0.000
94	B	98	MET	0	0.010	-0.005	23.407	-0.003	-0.003	0.000	0.000	0.000	0.000
95	B	99	GLU	-1	-0.876	-0.886	24.033	-0.041	-0.041	0.000	0.000	0.000	0.000
96	B	100	GLY	0	-0.034	-0.031	25.052	-0.005	-0.005	0.000	0.000	0.000	0.000
97	B	101	ALA	0	-0.090	-0.035	25.820	0.000	0.000	0.000	0.000	0.000	0.000
98	B	102	GLU	-1	-0.959	-0.974	24.523	-0.070	-0.070	0.000	0.000	0.000	0.000
99	B	103	PHE	0	-0.025	-0.023	21.762	-0.004	-0.004	0.000	0.000	0.000	0.000
100	B	104	THR	0	-0.017	-0.003	18.568	-0.015	-0.015	0.000	0.000	0.000	0.000
101	B	105	GLU	-1	-0.863	-0.934	21.119	-0.131	-0.131	0.000	0.000	0.000	0.000
102	B	106	ASN	0	-0.011	-0.017	14.784	-0.005	-0.005	0.000	0.000	0.000	0.000
103	B	107	ILE	0	0.035	0.015	14.104	0.004	0.004	0.000	0.000	0.000	0.000
104	B	108	ILE	0	-0.101	-0.036	14.006	-0.021	-0.021	0.000	0.000	0.000	0.000
105	B	109	ASN	0	-0.006	-0.008	14.447	0.005	0.005	0.000	0.000	0.000	0.000
106	B	110	GLY	0	0.004	0.015	15.450	0.019	0.019	0.000	0.000	0.000	0.000
107	B	111	VAL	0	-0.050	-0.038	17.267	0.008	0.008	0.000	0.000	0.000	0.000
108	B	112	GLU	-1	-0.892	-0.953	19.112	-0.159	-0.159	0.000	0.000	0.000	0.000
109	B	113	ARG	1	0.899	0.951	18.863	0.118	0.118	0.000	0.000	0.000	0.000
110	B	114	PRO	0	0.028	0.009	20.004	-0.007	-0.007	0.000	0.000	0.000	0.000
111	B	115	VAL	0	-0.010	0.006	18.314	-0.004	-0.004	0.000	0.000	0.000	0.000
112	B	116	LYS	1	0.921	0.958	20.383	0.060	0.060	0.000	0.000	0.000	0.000
113	B	117	ALA	0	0.034	0.004	20.886	0.003	0.003	0.000	0.000	0.000	0.000
114	B	118	ALA	0	-0.049	-0.027	21.843	0.008	0.008	0.000	0.000	0.000	0.000
115	B	119	GLU	-1	-0.868	-0.944	16.569	-0.064	-0.064	0.000	0.000	0.000	0.000
116	B	120	LEU	0	0.049	0.024	17.144	0.014	0.014	0.000	0.000	0.000	0.000
117	B	121	PHE	0	0.036	-0.005	18.516	0.017	0.017	0.000	0.000	0.000	0.000
118	B	122	ALA	0	0.002	0.007	16.434	0.017	0.017	0.000	0.000	0.000	0.000
119	B	123	PHE	0	0.012	0.000	10.844	0.033	0.033	0.000	0.000	0.000	0.000
120	B	124	THR	0	-0.011	0.022	15.227	0.038	0.038	0.000	0.000	0.000	0.000
121	B	125	LEU	0	0.008	-0.021	17.795	0.016	0.016	0.000	0.000	0.000	0.000
122	B	126	ARG	1	0.909	0.954	10.349	-0.307	-0.307	0.000	0.000	0.000	0.000
123	B	127	VAL	0	0.006	0.008	13.843	0.027	0.027	0.000	0.000	0.000	0.000
124	B	128	ARG	1	0.915	0.959	15.170	-0.065	-0.065	0.000	0.000	0.000	0.000
125	B	129	ALA	0	-0.042	-0.007	16.113	0.001	0.001	0.000	0.000	0.000	0.000
126	B	130	GLY	0	-0.024	-0.004	15.245	0.006	0.006	0.000	0.000	0.000	0.000
127	B	131	ASN	0	-0.063	-0.044	11.707	0.002	0.002	0.000	0.000	0.000	0.000
128	B	132	THR	0	0.033	0.003	8.565	-0.023	-0.023	0.000	0.000	0.000	0.000
129	B	133	ASP	-1	-0.893	-0.922	6.397	1.053	1.053	0.000	0.000	0.000	0.000
130	B	134	VAL	0	-0.061	-0.039	6.256	-0.009	-0.009	0.000	0.000	0.000	0.000
131	B	135	LEU	0	-0.020	-0.012	4.284	0.228	0.387	0.000	-0.018	-0.141	0.000
132	B	136	NME	0	-0.025	0.008	5.667	-0.139	-0.139	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:5:ACE )