FMO DATABASE

FMODB ID: YY162

Calculation Name: 1TX9-B-Xray372

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: 2023-03-13

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	130
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1130434.875799
FMO2-HF: Nuclear repulsion	1079895.071519
FMO2-HF: Total energy	-50539.80428
FMO2-MP2: Total energy	-50687.923961

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:6:GLU)

Summations of interaction energy for fragment #1(B:6:GLU)

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.
-86.44	-86.973	21.417	-10.803	-10.079	0.117

Interaction energy analysis for fragmet #1(B:6:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.854 / q_NPA : -0.923

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	8	SER	0	0.001	0.003	3.108	-11.817	-8.863	0.164	-1.463	-1.655	0.008
4	B	9	VAL	0	0.053	0.013	2.617	-5.309	-4.204	0.226	-0.358	-0.972	0.000
5	B	10	ARG	1	0.855	0.905	1.823	-126.279	-131.159	21.023	-8.923	-7.219	0.109
6	B	11	PHE	0	0.006	0.026	6.390	-4.891	-4.891	0.000	0.000	0.000	0.000
7	B	12	GLN	0	0.020	0.010	7.248	0.487	0.487	0.000	0.000	0.000	0.000
8	B	13	THR	0	0.026	0.025	8.100	-2.578	-2.578	0.000	0.000	0.000	0.000
9	B	14	ALA	0	-0.033	0.003	10.613	-1.905	-1.905	0.000	0.000	0.000	0.000
10	B	15	LEU	0	-0.022	-0.019	11.335	-1.946	-1.946	0.000	0.000	0.000	0.000
11	B	16	ALA	0	-0.040	-0.029	13.045	-1.527	-1.527	0.000	0.000	0.000	0.000
12	B	17	SER	0	0.029	0.002	14.437	-1.216	-1.216	0.000	0.000	0.000	0.000
13	B	18	ILE	0	0.003	-0.003	16.450	-1.056	-1.056	0.000	0.000	0.000	0.000
14	B	19	LYS	1	0.918	0.942	15.995	-17.124	-17.124	0.000	0.000	0.000	0.000
15	B	20	LEU	0	-0.024	-0.002	19.120	-0.789	-0.789	0.000	0.000	0.000	0.000
16	B	21	ILE	0	-0.009	0.015	20.032	-0.512	-0.512	0.000	0.000	0.000	0.000
17	B	22	GLN	0	-0.079	-0.026	22.148	-0.999	-0.999	0.000	0.000	0.000	0.000
18	B	23	ALA	0	0.003	-0.031	25.252	-0.279	-0.279	0.000	0.000	0.000	0.000
19	B	24	SER	0	-0.043	-0.009	24.698	-0.305	-0.305	0.000	0.000	0.000	0.000
20	B	25	ALA	0	-0.012	0.015	24.775	-0.227	-0.227	0.000	0.000	0.000	0.000
21	B	26	VAL	0	0.016	0.003	26.920	-0.132	-0.132	0.000	0.000	0.000	0.000
22	B	27	LEU	0	-0.020	-0.005	22.908	0.238	0.238	0.000	0.000	0.000	0.000
23	B	28	ASP	-1	-0.940	-0.954	27.011	10.254	10.254	0.000	0.000	0.000	0.000
24	B	29	LEU	0	-0.038	-0.048	26.803	0.053	0.053	0.000	0.000	0.000	0.000
25	B	30	THR	0	0.022	0.006	30.781	-0.070	-0.070	0.000	0.000	0.000	0.000
26	B	31	GLH	0	-0.027	-0.065	33.895	0.077	0.077	0.000	0.000	0.000	0.000
27	B	32	ASP	-1	-0.824	-0.852	35.438	8.478	8.478	0.000	0.000	0.000	0.000
28	B	33	ASP	-1	-0.815	-0.903	31.368	9.857	9.857	0.000	0.000	0.000	0.000
29	B	34	PHE	0	-0.031	-0.001	27.737	0.320	0.320	0.000	0.000	0.000	0.000
30	B	35	ASP	-1	-0.875	-0.932	31.474	9.213	9.213	0.000	0.000	0.000	0.000
31	B	36	PHE	0	-0.075	-0.046	30.729	0.071	0.071	0.000	0.000	0.000	0.000
32	B	37	LEU	0	-0.030	-0.012	25.521	0.138	0.138	0.000	0.000	0.000	0.000
33	B	38	THR	0	-0.006	-0.025	27.924	0.373	0.373	0.000	0.000	0.000	0.000
34	B	39	SER	0	-0.059	-0.014	29.769	-0.066	-0.066	0.000	0.000	0.000	0.000
35	B	40	ASN	0	-0.053	-0.039	31.883	0.167	0.167	0.000	0.000	0.000	0.000
36	B	41	LYS	1	0.986	0.984	33.580	-8.381	-8.381	0.000	0.000	0.000	0.000
37	B	42	VAL	0	-0.001	-0.010	34.215	0.168	0.168	0.000	0.000	0.000	0.000
38	B	43	TRP	0	-0.025	-0.001	26.536	0.053	0.053	0.000	0.000	0.000	0.000
39	B	44	ILE	0	-0.025	0.000	33.696	0.056	0.056	0.000	0.000	0.000	0.000
40	B	45	ALA	0	0.036	0.003	34.742	0.152	0.152	0.000	0.000	0.000	0.000
41	B	46	THR	0	0.034	0.005	34.313	0.206	0.206	0.000	0.000	0.000	0.000
42	B	47	ASP	-1	-0.891	-0.945	33.687	9.248	9.248	0.000	0.000	0.000	0.000
43	B	48	ARG	1	0.937	0.977	26.924	-11.440	-11.440	0.000	0.000	0.000	0.000
44	B	49	SER	0	-0.040	-0.033	29.776	0.452	0.452	0.000	0.000	0.000	0.000
45	B	50	ARG	1	0.877	0.933	29.956	-9.175	-9.175	0.000	0.000	0.000	0.000
46	B	51	ALA	0	0.075	0.046	28.031	0.218	0.218	0.000	0.000	0.000	0.000
47	B	52	ARG	1	0.950	0.984	24.551	-11.640	-11.640	0.000	0.000	0.000	0.000
48	B	53	ARG	1	0.980	0.974	25.208	-10.816	-10.816	0.000	0.000	0.000	0.000
49	B	54	CYS	0	-0.035	0.009	26.783	-0.057	-0.057	0.000	0.000	0.000	0.000
50	B	55	VAL	0	0.044	0.001	21.040	0.381	0.381	0.000	0.000	0.000	0.000
51	B	56	GLU	-1	-0.873	-0.944	21.543	14.266	14.266	0.000	0.000	0.000	0.000
52	B	57	ALA	0	0.039	0.022	21.910	0.505	0.505	0.000	0.000	0.000	0.000
53	B	58	CYS	0	-0.047	-0.005	21.650	-0.038	-0.038	0.000	0.000	0.000	0.000
54	B	59	VAL	0	0.009	0.026	16.484	0.551	0.551	0.000	0.000	0.000	0.000
55	B	60	TYR	0	-0.029	-0.039	17.842	1.063	1.063	0.000	0.000	0.000	0.000
56	B	61	GLY	0	0.068	0.058	19.491	0.254	0.254	0.000	0.000	0.000	0.000
57	B	62	THR	0	-0.075	-0.089	16.893	0.034	0.034	0.000	0.000	0.000	0.000
58	B	63	LEU	0	-0.066	-0.018	13.299	0.493	0.493	0.000	0.000	0.000	0.000
59	B	64	ASP	-1	-0.780	-0.897	16.923	15.191	15.191	0.000	0.000	0.000	0.000
60	B	65	PHE	0	-0.080	-0.033	19.825	-0.426	-0.426	0.000	0.000	0.000	0.000
61	B	66	VAL	0	-0.026	-0.015	14.017	0.363	0.363	0.000	0.000	0.000	0.000
62	B	67	GLY	0	-0.044	-0.009	16.731	0.195	0.195	0.000	0.000	0.000	0.000
63	B	68	TYR	0	-0.073	-0.024	9.607	0.801	0.801	0.000	0.000	0.000	0.000
64	B	69	PRO	0	0.022	0.002	13.186	-1.071	-1.071	0.000	0.000	0.000	0.000
65	B	70	ARG	1	0.882	0.913	14.908	-13.499	-13.499	0.000	0.000	0.000	0.000
66	B	71	PHE	0	-0.023	0.006	16.085	-0.685	-0.685	0.000	0.000	0.000	0.000
67	B	72	PRO	0	0.012	0.018	12.329	-0.726	-0.726	0.000	0.000	0.000	0.000
68	B	73	ALA	0	0.016	0.002	13.464	1.081	1.081	0.000	0.000	0.000	0.000
69	B	74	PRO	0	0.007	0.004	9.424	0.690	0.690	0.000	0.000	0.000	0.000
70	B	75	VAL	0	0.072	0.031	10.161	-2.011	-2.011	0.000	0.000	0.000	0.000
71	B	76	GLU	-1	-0.808	-0.905	6.657	42.001	42.001	0.000	0.000	0.000	0.000
72	B	77	PHE	0	0.044	0.005	10.758	-1.968	-1.968	0.000	0.000	0.000	0.000
73	B	78	ILE	0	0.020	0.029	13.813	-1.859	-1.859	0.000	0.000	0.000	0.000
74	B	79	ALA	0	-0.005	-0.005	13.885	-1.271	-1.271	0.000	0.000	0.000	0.000
75	B	80	ALA	0	0.005	-0.001	14.165	-1.324	-1.324	0.000	0.000	0.000	0.000
76	B	81	VAL	0	-0.027	-0.015	16.095	-1.253	-1.253	0.000	0.000	0.000	0.000
77	B	82	ILE	0	-0.041	-0.016	18.739	-1.133	-1.133	0.000	0.000	0.000	0.000
78	B	83	ALA	0	-0.023	-0.024	17.925	-0.804	-0.804	0.000	0.000	0.000	0.000
79	B	84	TYR	0	-0.090	-0.040	19.171	-0.665	-0.665	0.000	0.000	0.000	0.000
80	B	85	TYR	0	0.050	0.028	20.938	-0.689	-0.689	0.000	0.000	0.000	0.000
81	B	86	VAL	0	-0.007	0.016	23.632	-0.603	-0.603	0.000	0.000	0.000	0.000
82	B	87	HIS	0	0.096	0.062	25.175	0.231	0.231	0.000	0.000	0.000	0.000
83	B	88	PRO	0	-0.033	-0.042	26.250	0.083	0.083	0.000	0.000	0.000	0.000
84	B	89	VAL	0	-0.046	-0.010	27.747	0.059	0.059	0.000	0.000	0.000	0.000
85	B	90	ASN	0	0.031	-0.003	28.891	-0.259	-0.259	0.000	0.000	0.000	0.000
86	B	91	ILE	0	0.029	0.019	22.556	0.323	0.323	0.000	0.000	0.000	0.000
87	B	92	GLN	0	0.051	0.026	24.176	0.361	0.361	0.000	0.000	0.000	0.000
88	B	93	THR	0	-0.005	0.004	24.974	0.383	0.383	0.000	0.000	0.000	0.000
89	B	94	ALA	0	0.042	0.017	24.156	0.039	0.039	0.000	0.000	0.000	0.000
90	B	95	CYS	0	-0.084	-0.023	20.978	0.600	0.600	0.000	0.000	0.000	0.000
91	B	96	LEU	0	0.032	0.003	22.188	0.294	0.294	0.000	0.000	0.000	0.000
92	B	97	ILE	0	-0.072	-0.035	24.605	-0.297	-0.297	0.000	0.000	0.000	0.000
93	B	98	MET	0	0.008	0.000	19.931	-0.355	-0.355	0.000	0.000	0.000	0.000
94	B	99	GLU	-1	-0.832	-0.889	20.339	15.027	15.027	0.000	0.000	0.000	0.000
95	B	100	GLY	0	-0.045	-0.036	21.406	0.005	0.005	0.000	0.000	0.000	0.000
96	B	101	ALA	0	-0.091	-0.036	21.434	-0.549	-0.549	0.000	0.000	0.000	0.000
97	B	102	GLU	-1	-0.960	-0.970	19.563	15.298	15.298	0.000	0.000	0.000	0.000
98	B	103	PHE	0	-0.023	-0.023	16.609	-0.039	-0.039	0.000	0.000	0.000	0.000
99	B	104	THR	0	-0.011	-0.006	12.605	0.918	0.918	0.000	0.000	0.000	0.000
100	B	105	GLU	-1	-0.878	-0.945	14.738	20.486	20.486	0.000	0.000	0.000	0.000
101	B	106	ASN	0	0.003	-0.013	10.388	0.960	0.960	0.000	0.000	0.000	0.000
102	B	107	ILE	0	0.031	0.014	7.302	-0.130	-0.130	0.000	0.000	0.000	0.000
103	B	108	ILE	0	-0.075	-0.029	8.572	3.032	3.032	0.000	0.000	0.000	0.000
104	B	109	ASN	0	-0.012	-0.008	9.298	-1.483	-1.483	0.000	0.000	0.000	0.000
105	B	110	GLY	0	0.004	0.011	9.311	-2.115	-2.115	0.000	0.000	0.000	0.000
106	B	111	VAL	0	-0.035	-0.031	10.687	-0.843	-0.843	0.000	0.000	0.000	0.000
107	B	112	GLU	-1	-0.906	-0.951	12.832	21.413	21.413	0.000	0.000	0.000	0.000
108	B	113	ARG	1	0.743	0.830	13.787	-22.662	-22.662	0.000	0.000	0.000	0.000
109	B	114	PRO	0	0.056	0.030	14.482	1.112	1.112	0.000	0.000	0.000	0.000
110	B	115	VAL	0	-0.015	0.009	13.561	0.940	0.940	0.000	0.000	0.000	0.000
111	B	116	LYS	1	0.945	0.978	16.007	-17.586	-17.586	0.000	0.000	0.000	0.000
112	B	117	ALA	0	0.008	0.008	18.012	0.726	0.726	0.000	0.000	0.000	0.000
113	B	118	ALA	0	-0.040	-0.039	19.721	0.209	0.209	0.000	0.000	0.000	0.000
114	B	119	GLU	-1	-0.759	-0.852	14.181	20.832	20.832	0.000	0.000	0.000	0.000
115	B	120	LEU	0	0.041	0.027	15.344	0.812	0.812	0.000	0.000	0.000	0.000
116	B	121	PHE	0	0.018	0.003	16.970	-0.028	-0.028	0.000	0.000	0.000	0.000
117	B	122	ALA	0	0.003	0.004	15.547	-0.088	-0.088	0.000	0.000	0.000	0.000
118	B	123	PHE	0	0.009	-0.001	9.457	0.076	0.076	0.000	0.000	0.000	0.000
119	B	124	THR	0	0.008	0.019	14.505	-0.312	-0.312	0.000	0.000	0.000	0.000
120	B	125	LEU	0	-0.018	-0.020	17.394	-0.568	-0.568	0.000	0.000	0.000	0.000
121	B	126	ARG	1	0.890	0.936	12.555	-20.888	-20.888	0.000	0.000	0.000	0.000
122	B	127	VAL	0	0.022	0.013	13.110	-0.426	-0.426	0.000	0.000	0.000	0.000
123	B	128	ARG	1	0.849	0.925	15.047	-14.119	-14.119	0.000	0.000	0.000	0.000
124	B	129	ALA	0	-0.032	-0.009	16.976	-0.622	-0.622	0.000	0.000	0.000	0.000
125	B	130	GLY	0	-0.024	-0.006	15.781	-0.652	-0.652	0.000	0.000	0.000	0.000
126	B	131	ASN	0	-0.057	-0.033	13.025	0.599	0.599	0.000	0.000	0.000	0.000
127	B	132	THR	0	0.029	0.020	8.498	0.187	0.187	0.000	0.000	0.000	0.000
128	B	133	ASP	-1	-0.891	-0.918	7.513	26.533	26.533	0.000	0.000	0.000	0.000
129	B	134	VAL	0	-0.087	-0.056	6.696	-1.808	-1.808	0.000	0.000	0.000	0.000
130	B	135	LEU	0	0.000	0.001	3.932	0.264	0.552	0.004	-0.059	-0.233	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:6:GLU)