FMO DATABASE

FMODB ID: YZ6R2

Calculation Name: 3W6V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3W6V

Chain ID: A

ChEMBL ID:

UniProt ID: Q9S166

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	111
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-870037.198761
FMO2-HF: Nuclear repulsion	826055.219695
FMO2-HF: Total energy	-43981.979066
FMO2-MP2: Total energy	-44112.331344

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:230:SER)

Summations of interaction energy for fragment #1(A:230: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.
7.211	9.341	-0.021	-1.047	-1.062	0.003

Interaction energy analysis for fragmet #1(A:230:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.027

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	232	PRO	0	0.063	0.031	3.616	0.927	3.057	-0.021	-1.047	-1.062	0.003
4	A	233	LEU	0	-0.047	-0.023	5.871	0.975	0.975	0.000	0.000	0.000	0.000
5	A	234	ALA	0	-0.012	-0.003	6.047	0.547	0.547	0.000	0.000	0.000	0.000
6	A	235	GLU	-1	-0.950	-0.971	5.685	0.918	0.918	0.000	0.000	0.000	0.000
7	A	236	VAL	0	-0.003	-0.006	7.518	0.315	0.315	0.000	0.000	0.000	0.000
8	A	237	VAL	0	-0.034	-0.015	10.594	0.156	0.156	0.000	0.000	0.000	0.000
9	A	238	ALA	0	0.022	-0.001	9.894	0.105	0.105	0.000	0.000	0.000	0.000
10	A	239	TRP	0	-0.008	-0.002	11.414	0.027	0.027	0.000	0.000	0.000	0.000
11	A	240	ALA	0	-0.001	-0.011	13.214	0.029	0.029	0.000	0.000	0.000	0.000
12	A	241	LEU	0	-0.072	-0.037	14.506	0.019	0.019	0.000	0.000	0.000	0.000
13	A	242	GLU	-1	-0.907	-0.950	14.906	0.199	0.199	0.000	0.000	0.000	0.000
14	A	243	HIS	0	-0.053	-0.021	15.648	0.043	0.043	0.000	0.000	0.000	0.000
15	A	244	LEU	0	-0.029	-0.013	19.133	-0.036	-0.036	0.000	0.000	0.000	0.000
16	A	245	HIS	0	-0.038	-0.018	21.278	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	246	GLU	-1	-0.869	-0.923	21.085	0.052	0.052	0.000	0.000	0.000	0.000
18	A	247	GLN	0	-0.004	-0.011	23.625	-0.024	-0.024	0.000	0.000	0.000	0.000
19	A	248	PHE	0	0.002	-0.005	19.421	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	249	ASP	-1	-0.819	-0.899	22.292	-0.226	-0.226	0.000	0.000	0.000	0.000
21	A	250	VAL	0	-0.015	-0.021	19.745	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	251	GLU	-1	-0.963	-0.998	18.824	-0.301	-0.301	0.000	0.000	0.000	0.000
23	A	252	THR	0	-0.013	-0.003	17.901	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	253	LEU	0	0.003	0.005	15.532	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	254	ALA	0	-0.018	-0.017	14.080	-0.078	-0.078	0.000	0.000	0.000	0.000
26	A	255	ALA	0	0.043	0.022	13.796	-0.100	-0.100	0.000	0.000	0.000	0.000
27	A	256	ARG	1	0.907	0.968	12.493	-0.035	-0.035	0.000	0.000	0.000	0.000
28	A	257	ALA	0	0.005	0.010	9.566	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	258	TYR	0	-0.014	-0.006	7.023	-0.268	-0.268	0.000	0.000	0.000	0.000
30	A	259	MET	0	-0.040	-0.002	9.895	-0.054	-0.054	0.000	0.000	0.000	0.000
31	A	260	SER	0	0.058	0.034	13.674	0.094	0.094	0.000	0.000	0.000	0.000
32	A	261	ARG	1	1.006	0.962	16.924	0.295	0.295	0.000	0.000	0.000	0.000
33	A	262	ARG	1	0.936	0.977	18.674	0.403	0.403	0.000	0.000	0.000	0.000
34	A	263	THR	0	-0.043	-0.028	14.463	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	264	PHE	0	0.088	0.054	13.294	-0.030	-0.030	0.000	0.000	0.000	0.000
36	A	265	ASP	-1	-0.833	-0.908	15.859	-0.451	-0.451	0.000	0.000	0.000	0.000
37	A	266	ARG	1	0.907	0.953	18.563	0.645	0.645	0.000	0.000	0.000	0.000
38	A	267	ARG	1	0.966	0.959	9.791	1.977	1.977	0.000	0.000	0.000	0.000
39	A	268	PHE	0	0.064	0.047	14.719	-0.044	-0.044	0.000	0.000	0.000	0.000
40	A	269	ARG	1	0.915	0.970	15.938	0.385	0.385	0.000	0.000	0.000	0.000
41	A	270	SER	0	-0.089	-0.047	16.072	0.048	0.048	0.000	0.000	0.000	0.000
42	A	271	LEU	0	0.008	0.019	10.127	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	272	THR	0	-0.031	-0.020	14.488	0.046	0.046	0.000	0.000	0.000	0.000
44	A	273	GLY	0	0.041	0.042	16.694	0.073	0.073	0.000	0.000	0.000	0.000
45	A	274	SER	0	-0.048	-0.046	19.659	0.051	0.051	0.000	0.000	0.000	0.000
46	A	275	ALA	0	0.052	0.024	19.970	-0.054	-0.054	0.000	0.000	0.000	0.000
47	A	276	PRO	0	0.069	0.035	18.594	0.043	0.043	0.000	0.000	0.000	0.000
48	A	277	LEU	0	0.066	0.018	20.413	0.021	0.021	0.000	0.000	0.000	0.000
49	A	278	GLN	0	-0.023	-0.006	23.541	0.040	0.040	0.000	0.000	0.000	0.000
50	A	279	TRP	0	0.068	0.044	16.183	0.018	0.018	0.000	0.000	0.000	0.000
51	A	280	LEU	0	0.005	0.021	19.184	0.030	0.030	0.000	0.000	0.000	0.000
52	A	281	ILE	0	-0.026	0.002	22.079	0.028	0.028	0.000	0.000	0.000	0.000
53	A	282	THR	0	-0.044	-0.031	23.292	0.016	0.016	0.000	0.000	0.000	0.000
54	A	283	GLN	0	0.049	-0.001	19.275	0.032	0.032	0.000	0.000	0.000	0.000
55	A	284	ARG	1	0.854	0.939	22.619	0.129	0.129	0.000	0.000	0.000	0.000
56	A	285	VAL	0	-0.036	-0.023	25.027	0.022	0.022	0.000	0.000	0.000	0.000
57	A	286	LEU	0	0.023	0.021	23.372	0.015	0.015	0.000	0.000	0.000	0.000
58	A	287	GLN	0	0.019	0.010	23.133	0.017	0.017	0.000	0.000	0.000	0.000
59	A	288	ALA	0	-0.006	-0.044	26.030	0.014	0.014	0.000	0.000	0.000	0.000
60	A	289	GLN	0	-0.006	-0.022	29.023	0.002	0.002	0.000	0.000	0.000	0.000
61	A	290	ARG	1	0.980	0.999	22.927	0.005	0.005	0.000	0.000	0.000	0.000
62	A	291	LEU	0	0.012	0.015	28.560	0.009	0.009	0.000	0.000	0.000	0.000
63	A	292	LEU	0	-0.069	-0.017	30.987	0.004	0.004	0.000	0.000	0.000	0.000
64	A	293	GLU	-1	-0.802	-0.854	32.122	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	294	THR	0	-0.021	-0.008	30.465	0.006	0.006	0.000	0.000	0.000	0.000
66	A	295	SER	0	-0.034	-0.029	32.630	0.005	0.005	0.000	0.000	0.000	0.000
67	A	296	ASP	-1	-0.815	-0.896	34.587	0.019	0.019	0.000	0.000	0.000	0.000
68	A	297	TYR	0	-0.015	0.009	31.629	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	298	SER	0	0.064	0.039	36.748	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	299	VAL	0	0.029	-0.011	36.755	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	300	ASP	-1	-0.798	-0.901	35.902	-0.025	-0.025	0.000	0.000	0.000	0.000
72	A	301	GLU	-1	-0.816	-0.894	34.762	0.026	0.026	0.000	0.000	0.000	0.000
73	A	302	VAL	0	-0.029	-0.010	31.295	0.003	0.003	0.000	0.000	0.000	0.000
74	A	303	ALA	0	-0.008	-0.014	31.004	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	304	GLY	0	0.037	0.025	30.610	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	305	ARG	1	0.899	0.947	28.773	-0.041	-0.041	0.000	0.000	0.000	0.000
77	A	306	CYS	0	-0.089	-0.004	26.636	0.007	0.007	0.000	0.000	0.000	0.000
78	A	307	GLY	0	0.069	0.046	26.120	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	308	PHE	0	-0.112	-0.056	27.147	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	309	ARG	1	0.929	0.951	29.274	0.088	0.088	0.000	0.000	0.000	0.000
81	A	310	SER	0	0.049	0.021	32.004	0.006	0.006	0.000	0.000	0.000	0.000
82	A	311	PRO	0	0.060	0.022	34.726	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	312	VAL	0	-0.022	-0.011	36.610	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	313	ALA	0	0.008	0.011	32.995	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	314	LEU	0	-0.022	0.008	32.016	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	315	ARG	1	0.839	0.884	33.673	0.027	0.027	0.000	0.000	0.000	0.000
87	A	316	GLY	0	0.022	0.024	36.027	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	317	HIS	0	0.062	0.020	30.570	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	318	PHE	0	0.015	0.008	31.945	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	319	ARG	1	0.929	0.955	33.350	0.062	0.062	0.000	0.000	0.000	0.000
91	A	320	ARG	1	0.826	0.919	31.011	0.129	0.129	0.000	0.000	0.000	0.000
92	A	321	GLN	0	0.009	0.006	27.137	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	322	LEU	0	0.010	0.014	30.430	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	323	GLY	0	0.033	0.036	33.949	0.005	0.005	0.000	0.000	0.000	0.000
95	A	324	SER	0	-0.048	-0.041	37.333	0.006	0.006	0.000	0.000	0.000	0.000
96	A	325	SER	0	0.013	-0.002	37.481	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	326	PRO	0	0.057	0.029	35.412	0.002	0.002	0.000	0.000	0.000	0.000
98	A	327	ALA	0	0.050	0.025	37.215	0.003	0.003	0.000	0.000	0.000	0.000
99	A	328	ALA	0	0.025	0.013	40.445	0.003	0.003	0.000	0.000	0.000	0.000
100	A	329	TYR	0	-0.048	-0.032	33.506	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	330	ARG	1	0.846	0.892	36.081	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	331	ALA	0	-0.029	-0.012	38.901	0.004	0.004	0.000	0.000	0.000	0.000
103	A	332	ALA	0	0.023	0.001	40.898	0.002	0.002	0.000	0.000	0.000	0.000
104	A	333	TYR	0	-0.090	-0.064	33.554	0.002	0.002	0.000	0.000	0.000	0.000
105	A	334	ARG	1	0.851	0.897	36.900	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	335	ALA	0	0.008	0.024	41.607	0.003	0.003	0.000	0.000	0.000	0.000
107	A	336	ARG	1	0.948	0.975	37.233	0.022	0.022	0.000	0.000	0.000	0.000
108	A	337	ARG	1	0.831	0.889	33.463	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	338	PRO	0	0.031	0.027	40.083	0.003	0.003	0.000	0.000	0.000	0.000
110	A	339	GLN	0	-0.006	-0.002	40.569	0.001	0.001	0.000	0.000	0.000	0.000
111	A	340	GLY	0	0.002	0.036	35.126	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:230:SER)