FMO DATABASE

FMODB ID: VQNR1

Calculation Name: 3O7X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3O7X

Chain ID: A

ChEMBL ID:

UniProt ID: Q8TC59

Base Structure: X-ray

Registration Date: 2023-09-22

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	OptH
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	116
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-918305.70406
FMO2-HF: Nuclear repulsion	869662.454442
FMO2-HF: Total energy	-48643.249619
FMO2-MP2: Total energy	-48782.693879

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:386:SER)

Summations of interaction energy for fragment #1(A:386:SER)

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.
-5.833	-4.534	-0.008	-0.441	-0.85	0.002

Interaction energy analysis for fragmet #1(A:386:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / q_NPA : -0.040

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	388	ASP	-1	-0.799	-0.909	3.814	-5.288	-3.989	-0.008	-0.441	-0.850	0.002
4	A	389	CYS	0	-0.102	-0.009	6.194	0.577	0.577	0.000	0.000	0.000	0.000
5	A	390	VAL	0	0.066	0.014	7.498	-0.158	-0.158	0.000	0.000	0.000	0.000
6	A	391	LEU	0	-0.017	-0.013	8.835	-0.059	-0.059	0.000	0.000	0.000	0.000
7	A	392	ASP	-1	-0.801	-0.916	9.899	-1.185	-1.185	0.000	0.000	0.000	0.000
8	A	393	VAL	0	-0.007	0.001	5.757	-0.048	-0.048	0.000	0.000	0.000	0.000
9	A	394	MET	0	-0.080	-0.053	8.861	0.229	0.229	0.000	0.000	0.000	0.000
10	A	395	HIS	0	0.014	0.017	12.018	0.155	0.155	0.000	0.000	0.000	0.000
11	A	396	ALA	0	0.002	0.007	10.323	0.116	0.116	0.000	0.000	0.000	0.000
12	A	397	ILE	0	-0.005	-0.009	9.243	0.148	0.148	0.000	0.000	0.000	0.000
13	A	398	TYR	0	0.005	0.009	12.851	0.159	0.159	0.000	0.000	0.000	0.000
14	A	399	GLN	0	-0.019	0.000	15.994	0.069	0.069	0.000	0.000	0.000	0.000
15	A	400	GLN	0	0.014	-0.004	11.363	0.106	0.106	0.000	0.000	0.000	0.000
16	A	401	ASN	0	-0.046	-0.012	16.155	0.125	0.125	0.000	0.000	0.000	0.000
17	A	402	LYS	1	0.955	0.982	18.921	0.471	0.471	0.000	0.000	0.000	0.000
18	A	403	GLU	-1	-0.914	-0.973	20.043	-0.531	-0.531	0.000	0.000	0.000	0.000
19	A	404	HIS	0	0.019	0.023	21.226	0.020	0.020	0.000	0.000	0.000	0.000
20	A	405	PHE	0	-0.001	-0.006	22.870	0.039	0.039	0.000	0.000	0.000	0.000
21	A	406	GLN	0	-0.002	-0.014	25.148	0.031	0.031	0.000	0.000	0.000	0.000
22	A	407	ASP	-1	-0.885	-0.944	25.222	-0.318	-0.318	0.000	0.000	0.000	0.000
23	A	408	GLU	-1	-1.008	-0.999	27.127	-0.213	-0.213	0.000	0.000	0.000	0.000
24	A	409	CYS	0	-0.017	0.006	28.845	0.024	0.024	0.000	0.000	0.000	0.000
25	A	410	THR	0	0.029	0.010	30.519	0.018	0.018	0.000	0.000	0.000	0.000
26	A	411	LYS	1	0.873	0.931	27.858	0.263	0.263	0.000	0.000	0.000	0.000
27	A	412	LEU	0	-0.017	-0.005	32.872	0.011	0.011	0.000	0.000	0.000	0.000
28	A	413	LEU	0	-0.020	-0.011	35.079	0.012	0.012	0.000	0.000	0.000	0.000
29	A	414	VAL	0	-0.039	-0.008	35.253	0.011	0.011	0.000	0.000	0.000	0.000
30	A	415	GLY	0	-0.025	-0.012	37.662	0.002	0.002	0.000	0.000	0.000	0.000
31	A	416	ASN	0	-0.089	-0.050	40.307	0.010	0.010	0.000	0.000	0.000	0.000
32	A	417	ILE	0	-0.005	-0.011	42.416	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	418	VAL	0	0.005	0.004	42.164	0.001	0.001	0.000	0.000	0.000	0.000
34	A	419	ILE	0	-0.040	-0.028	45.256	0.004	0.004	0.000	0.000	0.000	0.000
35	A	420	THR	0	0.029	0.021	46.385	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	421	ARG	1	0.966	0.979	48.309	0.087	0.087	0.000	0.000	0.000	0.000
37	A	422	TYR	0	-0.004	0.000	47.355	0.003	0.003	0.000	0.000	0.000	0.000
38	A	423	ASN	0	0.027	0.003	51.223	0.002	0.002	0.000	0.000	0.000	0.000
39	A	424	ASN	0	-0.024	-0.010	53.308	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	425	ARG	1	0.897	0.986	51.192	0.088	0.088	0.000	0.000	0.000	0.000
41	A	426	THR	0	-0.018	-0.019	49.338	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	427	TYR	0	-0.004	-0.006	45.779	0.003	0.003	0.000	0.000	0.000	0.000
43	A	428	ARG	1	0.889	0.946	43.463	0.121	0.121	0.000	0.000	0.000	0.000
44	A	429	ILE	0	-0.005	0.009	38.221	0.000	0.000	0.000	0.000	0.000	0.000
45	A	430	ASP	-1	-0.806	-0.894	39.858	-0.134	-0.134	0.000	0.000	0.000	0.000
46	A	431	ASP	-1	-0.821	-0.938	34.294	-0.212	-0.212	0.000	0.000	0.000	0.000
47	A	432	VAL	0	-0.046	-0.012	32.915	0.012	0.012	0.000	0.000	0.000	0.000
48	A	433	ASP	-1	-0.872	-0.943	33.154	-0.227	-0.227	0.000	0.000	0.000	0.000
49	A	434	TRP	0	0.001	-0.027	28.853	0.006	0.006	0.000	0.000	0.000	0.000
50	A	435	ASN	0	-0.056	-0.017	28.627	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	436	LYS	1	0.956	1.000	31.130	0.175	0.175	0.000	0.000	0.000	0.000
52	A	437	THR	0	0.033	0.023	33.900	0.001	0.001	0.000	0.000	0.000	0.000
53	A	438	PRO	0	-0.046	-0.017	35.846	0.007	0.007	0.000	0.000	0.000	0.000
54	A	439	LYS	1	0.955	0.968	33.463	0.192	0.192	0.000	0.000	0.000	0.000
55	A	440	ASP	-1	-0.847	-0.913	36.155	-0.185	-0.185	0.000	0.000	0.000	0.000
56	A	441	SER	0	-0.038	-0.033	39.083	0.006	0.006	0.000	0.000	0.000	0.000
57	A	442	PHE	0	-0.068	-0.027	42.077	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	443	THR	0	0.040	0.022	44.680	0.002	0.002	0.000	0.000	0.000	0.000
59	A	444	MET	0	-0.065	-0.027	47.661	0.002	0.002	0.000	0.000	0.000	0.000
60	A	445	SER	0	0.001	-0.019	51.088	0.000	0.000	0.000	0.000	0.000	0.000
61	A	446	ASP	-1	-0.927	-0.960	54.067	-0.085	-0.085	0.000	0.000	0.000	0.000
62	A	447	GLY	0	0.024	0.015	50.947	0.001	0.001	0.000	0.000	0.000	0.000
63	A	448	LYS	1	0.917	0.966	49.940	0.082	0.082	0.000	0.000	0.000	0.000
64	A	449	GLU	-1	-0.908	-0.956	44.552	-0.129	-0.129	0.000	0.000	0.000	0.000
65	A	450	ILE	0	-0.086	-0.042	46.756	0.005	0.005	0.000	0.000	0.000	0.000
66	A	451	THR	0	0.077	0.040	42.668	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	452	PHE	0	0.005	-0.003	40.586	0.008	0.008	0.000	0.000	0.000	0.000
68	A	453	LEU	0	0.027	0.020	40.547	0.006	0.006	0.000	0.000	0.000	0.000
69	A	454	GLU	-1	-0.891	-0.957	44.511	-0.097	-0.097	0.000	0.000	0.000	0.000
70	A	455	TYR	0	-0.023	-0.021	47.182	0.006	0.006	0.000	0.000	0.000	0.000
71	A	456	TYR	0	0.023	0.000	44.726	0.003	0.003	0.000	0.000	0.000	0.000
72	A	457	SER	0	-0.017	0.011	48.748	0.005	0.005	0.000	0.000	0.000	0.000
73	A	458	LYS	1	0.878	0.941	50.531	0.093	0.093	0.000	0.000	0.000	0.000
74	A	459	ASN	0	-0.022	-0.007	52.224	0.004	0.004	0.000	0.000	0.000	0.000
75	A	460	TYR	0	-0.037	-0.024	50.601	0.003	0.003	0.000	0.000	0.000	0.000
76	A	461	GLY	0	0.004	0.025	53.229	0.002	0.002	0.000	0.000	0.000	0.000
77	A	462	ILE	0	-0.061	-0.041	47.221	0.001	0.001	0.000	0.000	0.000	0.000
78	A	463	THR	0	-0.024	-0.021	45.785	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	464	VAL	0	-0.033	-0.020	41.137	0.002	0.002	0.000	0.000	0.000	0.000
80	A	465	LYS	1	0.889	0.955	40.750	0.094	0.094	0.000	0.000	0.000	0.000
81	A	466	GLU	-1	-0.893	-0.947	34.760	-0.162	-0.162	0.000	0.000	0.000	0.000
82	A	467	GLU	-1	-0.979	-1.002	37.175	-0.137	-0.137	0.000	0.000	0.000	0.000
83	A	468	ASP	-1	-0.930	-0.976	30.632	-0.229	-0.229	0.000	0.000	0.000	0.000
84	A	469	GLN	0	-0.027	0.003	32.533	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	470	PRO	0	0.068	0.023	31.851	0.001	0.001	0.000	0.000	0.000	0.000
86	A	471	LEU	0	-0.031	-0.012	34.218	0.015	0.015	0.000	0.000	0.000	0.000
87	A	472	LEU	0	-0.028	-0.012	36.565	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	473	ILE	0	0.048	0.027	36.552	0.008	0.008	0.000	0.000	0.000	0.000
89	A	474	HIS	0	-0.030	-0.009	40.083	0.002	0.002	0.000	0.000	0.000	0.000
90	A	475	ARG	1	0.846	0.916	37.219	0.172	0.172	0.000	0.000	0.000	0.000
91	A	476	PRO	0	0.002	-0.012	44.568	0.004	0.004	0.000	0.000	0.000	0.000
92	A	477	SER	0	-0.011	-0.028	47.516	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	478	GLU	-1	-0.944	-0.948	50.047	-0.088	-0.088	0.000	0.000	0.000	0.000
94	A	479	ARG	1	0.958	0.980	42.065	0.136	0.136	0.000	0.000	0.000	0.000
95	A	480	GLN	0	0.028	0.017	43.569	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	481	ASP	-1	-0.886	-0.956	47.410	-0.093	-0.093	0.000	0.000	0.000	0.000
97	A	482	ASN	0	0.041	0.007	49.965	0.001	0.001	0.000	0.000	0.000	0.000
98	A	483	HIS	0	-0.020	-0.004	48.638	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	484	GLY	0	-0.013	0.003	45.307	0.000	0.000	0.000	0.000	0.000	0.000
100	A	485	MET	0	-0.044	-0.018	45.714	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	486	LEU	0	-0.010	0.011	43.716	0.001	0.001	0.000	0.000	0.000	0.000
102	A	487	LEU	0	-0.012	-0.025	47.288	0.004	0.004	0.000	0.000	0.000	0.000
103	A	488	LYS	1	0.851	0.933	49.579	0.094	0.094	0.000	0.000	0.000	0.000
104	A	489	GLY	0	0.012	0.008	46.721	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	490	GLU	-1	-0.923	-0.982	40.396	-0.161	-0.161	0.000	0.000	0.000	0.000
106	A	491	ILE	0	-0.042	-0.009	44.796	0.002	0.002	0.000	0.000	0.000	0.000
107	A	492	LEU	0	0.016	0.013	39.763	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	493	LEU	0	-0.038	-0.010	41.875	0.007	0.007	0.000	0.000	0.000	0.000
109	A	494	LEU	0	0.053	0.024	40.236	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	495	PRO	0	0.051	0.035	36.520	0.009	0.009	0.000	0.000	0.000	0.000
111	A	496	GLU	-1	-0.834	-0.905	39.552	-0.114	-0.114	0.000	0.000	0.000	0.000
112	A	497	LEU	0	-0.067	-0.033	41.072	0.008	0.008	0.000	0.000	0.000	0.000
113	A	498	SER	0	-0.053	-0.046	42.007	0.006	0.006	0.000	0.000	0.000	0.000
114	A	499	PHE	0	-0.023	-0.008	42.903	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	500	MET	0	0.042	0.021	40.126	0.000	0.000	0.000	0.000	0.000	0.000
116	A	501	THR	0	-0.015	-0.001	43.880	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:386:SER)