FMO DATABASE

FMODB ID: 174RZ

Calculation Name: 3TQY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TQY

Chain ID: A

ChEMBL ID:

UniProt ID: Q83EP4

Base Structure: X-ray

Registration Date: 2023-06-21

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	110
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-803840.198192
FMO2-HF: Nuclear repulsion	759512.452997
FMO2-HF: Total energy	-44327.745196
FMO2-MP2: Total energy	-44457.334232

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:4:MET)

Summations of interaction energy for fragment #1(A:4:MET)

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.
-0.246	1.698	0.084	-0.727	-1.301	0.001

Interaction energy analysis for fragmet #1(A:4:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.008

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	6	ARG	1	0.980	0.974	3.873	0.326	2.270	0.084	-0.727	-1.301	0.001
4	A	7	GLY	0	-0.008	0.010	5.781	-0.197	-0.197	0.000	0.000	0.000	0.000
5	A	8	VAL	0	0.009	0.001	6.851	0.618	0.618	0.000	0.000	0.000	0.000
6	A	9	ASN	0	-0.018	-0.002	9.205	-0.361	-0.361	0.000	0.000	0.000	0.000
7	A	10	LYS	1	0.898	0.930	10.696	-1.013	-1.013	0.000	0.000	0.000	0.000
8	A	11	VAL	0	-0.023	-0.002	13.582	-0.091	-0.091	0.000	0.000	0.000	0.000
9	A	12	ILE	0	0.023	0.007	16.257	0.033	0.033	0.000	0.000	0.000	0.000
10	A	13	LEU	0	-0.063	-0.021	19.251	-0.038	-0.038	0.000	0.000	0.000	0.000
11	A	14	ILE	0	0.055	0.017	22.655	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	15	GLY	0	-0.026	-0.007	25.742	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	16	ASN	0	-0.002	-0.012	28.774	0.007	0.007	0.000	0.000	0.000	0.000
14	A	17	LEU	0	0.020	0.030	27.980	0.007	0.007	0.000	0.000	0.000	0.000
15	A	18	GLY	0	0.003	0.007	31.115	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	19	GLN	0	-0.040	-0.028	32.854	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	20	ASP	-1	-0.792	-0.887	32.785	0.109	0.109	0.000	0.000	0.000	0.000
18	A	21	PRO	0	0.018	0.014	29.027	0.002	0.002	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.857	-0.894	29.760	0.108	0.108	0.000	0.000	0.000	0.000
20	A	23	VAL	0	0.018	-0.013	27.861	0.012	0.012	0.000	0.000	0.000	0.000
21	A	24	ARG	1	0.849	0.928	25.776	-0.116	-0.116	0.000	0.000	0.000	0.000
22	A	25	TYR	0	0.038	0.016	27.459	0.007	0.007	0.000	0.000	0.000	0.000
23	A	26	THR	0	-0.037	-0.016	23.704	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	27	PRO	0	0.022	0.002	27.119	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	28	ASN	0	-0.043	-0.022	24.534	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	29	GLY	0	0.040	0.028	27.336	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	30	ASN	0	-0.025	-0.014	20.827	0.002	0.002	0.000	0.000	0.000	0.000
28	A	31	ALA	0	0.057	0.031	24.413	0.003	0.003	0.000	0.000	0.000	0.000
29	A	32	VAL	0	-0.042	-0.030	22.739	0.011	0.011	0.000	0.000	0.000	0.000
30	A	33	ALA	0	0.030	0.033	23.752	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	34	ASN	0	-0.037	-0.016	24.018	0.009	0.009	0.000	0.000	0.000	0.000
32	A	35	VAL	0	0.029	0.018	25.632	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	36	THR	0	-0.014	-0.021	26.777	0.018	0.018	0.000	0.000	0.000	0.000
34	A	37	LEU	0	-0.034	-0.012	24.758	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	38	ALA	0	0.042	0.024	28.257	0.008	0.008	0.000	0.000	0.000	0.000
36	A	39	THR	0	0.011	0.000	26.044	0.009	0.009	0.000	0.000	0.000	0.000
37	A	40	SER	0	-0.020	-0.044	29.508	0.001	0.001	0.000	0.000	0.000	0.000
38	A	41	THR	0	-0.045	-0.012	30.191	0.009	0.009	0.000	0.000	0.000	0.000
39	A	42	THR	0	0.030	0.008	32.901	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	43	TRP	0	-0.055	-0.034	36.015	0.010	0.010	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.896	0.946	38.238	-0.127	-0.127	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.815	-0.883	41.264	0.105	0.105	0.000	0.000	0.000	0.000
43	A	46	LYS	1	0.908	0.948	40.369	-0.134	-0.134	0.000	0.000	0.000	0.000
44	A	47	GLN	0	-0.032	0.001	45.277	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.006	-0.042	48.269	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	49	GLY	0	-0.005	0.003	46.020	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	50	GLU	-1	-0.857	-0.910	45.705	0.109	0.109	0.000	0.000	0.000	0.000
48	A	51	LEU	0	-0.045	-0.032	40.101	0.006	0.006	0.000	0.000	0.000	0.000
49	A	52	GLN	0	0.006	0.000	40.947	0.004	0.004	0.000	0.000	0.000	0.000
50	A	53	GLU	-1	-0.848	-0.893	36.506	0.157	0.157	0.000	0.000	0.000	0.000
51	A	54	ARG	1	0.912	0.968	34.952	-0.160	-0.160	0.000	0.000	0.000	0.000
52	A	55	THR	0	0.020	0.000	32.908	0.005	0.005	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.961	-0.962	28.724	0.217	0.217	0.000	0.000	0.000	0.000
54	A	57	TRP	0	0.026	-0.005	29.742	0.001	0.001	0.000	0.000	0.000	0.000
55	A	58	HIS	1	0.852	0.920	24.365	-0.269	-0.269	0.000	0.000	0.000	0.000
56	A	59	ARG	1	0.906	0.963	25.196	-0.175	-0.175	0.000	0.000	0.000	0.000
57	A	60	ILE	0	0.000	-0.005	20.930	0.030	0.030	0.000	0.000	0.000	0.000
58	A	61	ALA	0	0.004	0.016	20.325	-0.034	-0.034	0.000	0.000	0.000	0.000
59	A	62	PHE	0	0.031	0.005	19.850	0.046	0.046	0.000	0.000	0.000	0.000
60	A	63	PHE	0	0.023	-0.013	17.826	-0.030	-0.030	0.000	0.000	0.000	0.000
61	A	64	ASN	0	-0.003	0.001	17.612	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	65	ARG	1	1.017	1.002	20.405	-0.068	-0.068	0.000	0.000	0.000	0.000
63	A	66	LEU	0	0.039	0.014	17.553	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	67	ALA	0	-0.018	-0.006	21.419	0.001	0.001	0.000	0.000	0.000	0.000
65	A	68	GLU	-1	-0.881	-0.935	23.747	0.058	0.058	0.000	0.000	0.000	0.000
66	A	69	ILE	0	-0.037	-0.019	23.702	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	70	VAL	0	0.009	-0.004	24.252	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	71	GLY	0	-0.021	-0.024	26.889	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.989	-0.974	29.500	0.064	0.064	0.000	0.000	0.000	0.000
70	A	73	TYR	0	-0.027	-0.020	28.553	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	74	LEU	0	-0.053	-0.007	26.477	0.006	0.006	0.000	0.000	0.000	0.000
72	A	75	ARG	1	0.973	0.969	31.007	-0.095	-0.095	0.000	0.000	0.000	0.000
73	A	76	LYS	1	0.864	0.921	33.258	-0.087	-0.087	0.000	0.000	0.000	0.000
74	A	77	GLY	0	0.009	0.007	34.248	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	78	SER	0	0.000	0.014	30.910	0.002	0.002	0.000	0.000	0.000	0.000
76	A	79	LYS	1	0.908	0.954	29.319	-0.170	-0.170	0.000	0.000	0.000	0.000
77	A	80	ILE	0	0.006	0.003	24.606	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	81	TYR	0	-0.022	-0.042	17.798	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	82	ILE	0	-0.024	-0.017	19.321	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	83	GLU	-1	-0.760	-0.831	14.360	0.779	0.779	0.000	0.000	0.000	0.000
81	A	84	GLY	0	0.036	0.003	14.602	-0.041	-0.041	0.000	0.000	0.000	0.000
82	A	85	SER	0	-0.043	-0.012	11.870	0.151	0.151	0.000	0.000	0.000	0.000
83	A	86	LEU	0	0.009	0.016	14.261	-0.120	-0.120	0.000	0.000	0.000	0.000
84	A	87	ARG	1	0.959	0.982	15.707	-0.185	-0.185	0.000	0.000	0.000	0.000
85	A	88	THR	0	0.013	-0.013	17.769	-0.029	-0.029	0.000	0.000	0.000	0.000
86	A	89	ARG	1	0.881	0.958	20.572	-0.193	-0.193	0.000	0.000	0.000	0.000
87	A	90	LYS	1	0.844	0.910	23.159	-0.137	-0.137	0.000	0.000	0.000	0.000
88	A	91	TRP	0	-0.024	-0.011	25.298	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	92	GLN	0	0.004	-0.002	29.009	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	93	ASP	-1	-0.861	-0.890	32.111	0.117	0.117	0.000	0.000	0.000	0.000
91	A	94	LYS	1	0.976	0.980	34.692	-0.098	-0.098	0.000	0.000	0.000	0.000
92	A	95	ASN	0	-0.030	-0.014	37.555	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	96	GLY	0	0.037	0.016	35.465	0.001	0.001	0.000	0.000	0.000	0.000
94	A	97	VAL	0	-0.026	-0.005	31.321	0.003	0.003	0.000	0.000	0.000	0.000
95	A	98	ASP	-1	-0.775	-0.879	27.161	0.143	0.143	0.000	0.000	0.000	0.000
96	A	99	ARG	1	0.838	0.898	28.075	-0.140	-0.140	0.000	0.000	0.000	0.000
97	A	100	TYR	0	0.039	-0.005	22.477	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	101	THR	0	0.017	0.025	25.193	0.006	0.006	0.000	0.000	0.000	0.000
99	A	102	THR	0	-0.022	-0.032	20.989	0.009	0.009	0.000	0.000	0.000	0.000
100	A	103	GLU	-1	-0.924	-0.945	20.709	0.198	0.198	0.000	0.000	0.000	0.000
101	A	104	ILE	0	0.028	0.001	17.977	0.042	0.042	0.000	0.000	0.000	0.000
102	A	105	ILE	0	-0.041	-0.036	14.930	-0.060	-0.060	0.000	0.000	0.000	0.000
103	A	106	ALA	0	0.002	0.004	15.541	0.098	0.098	0.000	0.000	0.000	0.000
104	A	107	ASN	0	-0.054	-0.033	11.809	-0.068	-0.068	0.000	0.000	0.000	0.000
105	A	108	GLU	-1	-0.897	-0.949	14.493	0.402	0.402	0.000	0.000	0.000	0.000
106	A	109	MET	0	-0.043	-0.032	17.082	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	110	HIS	0	0.018	0.031	18.437	-0.025	-0.025	0.000	0.000	0.000	0.000
108	A	111	MET	0	0.040	0.005	23.349	0.003	0.003	0.000	0.000	0.000	0.000
109	A	112	LEU	0	-0.050	-0.025	25.815	0.003	0.003	0.000	0.000	0.000	0.000
110	A	113	ASP	-1	-0.969	-0.973	29.194	0.124	0.124	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:MET)