FMO DATABASE

FMODB ID: YV4R2

Calculation Name: 6B26-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 6B26

Chain ID: A

ChEMBL ID:

UniProt ID: Q6ZMT1

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptAll
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	117
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-930825.689947
FMO2-HF: Nuclear repulsion	884202.479979
FMO2-HF: Total energy	-46623.209969
FMO2-MP2: Total energy	-46757.934809

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:295:ASN)

Summations of interaction energy for fragment #1(A:295:ASN)

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.
-43.64	-40.027	12.344	-6.323	-9.635	0.025

Interaction energy analysis for fragmet #1(A:295:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.050 / q_NPA : 0.017

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	297	TYR	0	0.021	-0.004	2.866	1.214	3.105	0.100	-0.748	-1.243	0.002
4	A	298	VAL	0	-0.033	-0.007	6.480	-0.108	-0.108	0.000	0.000	0.000	0.000
5	A	299	ALA	0	0.054	0.039	10.284	-0.073	-0.073	0.000	0.000	0.000	0.000
6	A	300	LEU	0	-0.025	-0.014	12.973	0.143	0.143	0.000	0.000	0.000	0.000
7	A	301	TYR	0	-0.020	-0.023	15.639	0.028	0.028	0.000	0.000	0.000	0.000
8	A	302	LYS	1	0.902	0.949	17.546	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	303	PHE	0	-0.006	-0.001	16.546	0.036	0.036	0.000	0.000	0.000	0.000
10	A	304	LEU	0	-0.002	-0.001	19.423	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	305	PRO	0	-0.040	-0.034	19.125	0.008	0.008	0.000	0.000	0.000	0.000
12	A	306	GLN	0	-0.043	-0.024	20.348	0.106	0.106	0.000	0.000	0.000	0.000
13	A	307	GLU	-1	-0.871	-0.937	20.994	-0.530	-0.530	0.000	0.000	0.000	0.000
14	A	308	ASN	0	-0.070	-0.035	21.014	0.009	0.009	0.000	0.000	0.000	0.000
15	A	309	ASN	0	-0.006	0.002	17.405	-0.049	-0.049	0.000	0.000	0.000	0.000
16	A	310	ASP	-1	-0.752	-0.857	16.208	-0.880	-0.880	0.000	0.000	0.000	0.000
17	A	311	LEU	0	-0.083	-0.032	11.150	0.033	0.033	0.000	0.000	0.000	0.000
18	A	312	ALA	0	0.001	-0.002	15.240	0.073	0.073	0.000	0.000	0.000	0.000
19	A	313	LEU	0	-0.007	0.012	12.638	-0.052	-0.052	0.000	0.000	0.000	0.000
20	A	314	GLN	0	0.034	0.012	16.312	0.115	0.115	0.000	0.000	0.000	0.000
21	A	315	PRO	0	-0.014	-0.016	16.430	0.030	0.030	0.000	0.000	0.000	0.000
22	A	316	GLY	0	0.034	0.014	15.262	0.013	0.013	0.000	0.000	0.000	0.000
23	A	317	ASP	-1	-0.840	-0.927	13.027	-0.132	-0.132	0.000	0.000	0.000	0.000
24	A	318	ARG	1	0.883	0.942	9.372	-2.027	-2.027	0.000	0.000	0.000	0.000
25	A	319	ILE	0	-0.003	0.002	6.947	-0.278	-0.278	0.000	0.000	0.000	0.000
26	A	320	MET	0	-0.053	-0.016	2.561	-0.406	-0.044	2.561	-0.642	-2.282	0.002
27	A	321	LEU	0	-0.010	-0.017	2.433	-1.989	-0.218	0.633	-0.815	-1.589	-0.005
28	A	322	VAL	0	-0.075	-0.045	3.054	-8.743	-6.478	0.152	-1.291	-1.126	-0.013
29	A	323	ASP	-1	-0.809	-0.881	5.723	-1.739	-1.739	0.000	0.000	0.000	0.000
30	A	324	ASP	-1	-0.900	-0.948	6.977	-1.864	-1.864	0.000	0.000	0.000	0.000
31	A	325	SER	0	-0.064	-0.045	9.421	0.485	0.485	0.000	0.000	0.000	0.000
32	A	326	ASN	0	-0.024	-0.025	12.692	0.170	0.170	0.000	0.000	0.000	0.000
33	A	327	GLU	-1	-0.941	-0.973	13.265	-0.368	-0.368	0.000	0.000	0.000	0.000
34	A	328	ASP	-1	-0.882	-0.917	15.142	-0.359	-0.359	0.000	0.000	0.000	0.000
35	A	329	TRP	0	-0.030	-0.023	14.632	0.050	0.050	0.000	0.000	0.000	0.000
36	A	330	TRP	0	-0.039	-0.004	8.368	-0.030	-0.030	0.000	0.000	0.000	0.000
37	A	331	LYS	1	0.887	0.937	9.279	2.358	2.358	0.000	0.000	0.000	0.000
38	A	332	GLY	0	0.030	-0.003	6.847	-1.043	-1.043	0.000	0.000	0.000	0.000
39	A	333	LYS	1	0.842	0.928	6.866	2.875	2.875	0.000	0.000	0.000	0.000
40	A	334	ILE	0	0.005	0.004	8.307	0.065	0.065	0.000	0.000	0.000	0.000
41	A	335	GLY	0	0.008	0.012	10.968	0.139	0.139	0.000	0.000	0.000	0.000
42	A	336	ASP	-1	-0.847	-0.943	10.931	-1.755	-1.755	0.000	0.000	0.000	0.000
43	A	337	ARG	1	0.837	0.933	13.236	0.688	0.688	0.000	0.000	0.000	0.000
44	A	338	VAL	0	0.003	-0.023	10.057	-0.284	-0.284	0.000	0.000	0.000	0.000
45	A	339	GLY	0	0.023	0.018	11.630	0.267	0.267	0.000	0.000	0.000	0.000
46	A	340	PHE	0	0.016	-0.012	11.625	-0.373	-0.373	0.000	0.000	0.000	0.000
47	A	341	PHE	0	0.020	0.010	8.066	0.155	0.155	0.000	0.000	0.000	0.000
48	A	342	PRO	0	0.055	0.038	13.697	-0.071	-0.071	0.000	0.000	0.000	0.000
49	A	343	ALA	0	0.034	0.027	11.772	0.055	0.055	0.000	0.000	0.000	0.000
50	A	344	ASN	0	-0.063	-0.047	12.086	0.141	0.141	0.000	0.000	0.000	0.000
51	A	345	PHE	0	-0.033	-0.027	14.232	0.146	0.146	0.000	0.000	0.000	0.000
52	A	346	VAL	0	0.007	0.018	8.852	0.073	0.073	0.000	0.000	0.000	0.000
53	A	347	GLN	0	-0.009	-0.001	10.210	-0.140	-0.140	0.000	0.000	0.000	0.000
54	A	348	ARG	1	0.828	0.912	2.104	-26.955	-29.631	8.898	-2.827	-3.395	0.039
55	A	349	VAL	0	0.007	0.004	6.699	-0.788	-0.788	0.000	0.000	0.000	0.000
56	A	350	ARG	1	0.922	0.979	6.281	-1.335	-1.335	0.000	0.000	0.000	0.000
57	A	351	PRO	0	0.036	-0.003	6.140	-0.856	-0.856	0.000	0.000	0.000	0.000
58	A	352	GLY	0	-0.001	0.006	9.137	-0.319	-0.319	0.000	0.000	0.000	0.000
59	A	353	GLU	-1	-0.895	-0.936	10.538	2.903	2.903	0.000	0.000	0.000	0.000
60	A	354	ASN	0	0.004	0.000	12.612	0.158	0.158	0.000	0.000	0.000	0.000
61	A	355	VAL	0	-0.019	-0.023	12.515	0.160	0.160	0.000	0.000	0.000	0.000
62	A	356	TRP	0	-0.035	-0.016	15.558	-0.043	-0.043	0.000	0.000	0.000	0.000
63	A	357	ARG	1	0.856	0.906	18.660	-0.290	-0.290	0.000	0.000	0.000	0.000
64	A	358	CYS	0	-0.053	-0.016	21.304	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	359	CYS	0	-0.059	-0.020	24.332	-0.033	-0.033	0.000	0.000	0.000	0.000
66	A	360	GLN	0	0.007	-0.012	27.498	-0.052	-0.052	0.000	0.000	0.000	0.000
67	A	361	PRO	0	-0.056	-0.018	29.010	0.024	0.024	0.000	0.000	0.000	0.000
68	A	362	PHE	0	0.055	0.020	27.438	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	363	SER	0	-0.031	-0.027	29.449	0.004	0.004	0.000	0.000	0.000	0.000
70	A	364	GLY	0	0.058	0.025	30.317	0.000	0.000	0.000	0.000	0.000	0.000
71	A	365	ASN	0	0.010	-0.002	30.753	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	366	LYS	1	0.939	0.960	26.392	-0.340	-0.340	0.000	0.000	0.000	0.000
73	A	367	GLU	-1	-0.875	-0.910	28.936	0.310	0.310	0.000	0.000	0.000	0.000
74	A	368	GLN	0	-0.039	-0.029	31.133	0.023	0.023	0.000	0.000	0.000	0.000
75	A	369	GLY	0	-0.005	0.010	27.448	0.021	0.021	0.000	0.000	0.000	0.000
76	A	370	TYR	0	-0.011	-0.002	26.578	0.049	0.049	0.000	0.000	0.000	0.000
77	A	371	MET	0	-0.080	-0.034	20.069	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	372	SER	0	0.016	0.005	25.628	0.012	0.012	0.000	0.000	0.000	0.000
79	A	373	LEU	0	-0.043	-0.011	22.700	0.023	0.023	0.000	0.000	0.000	0.000
80	A	374	LYS	1	0.981	0.983	25.088	-0.258	-0.258	0.000	0.000	0.000	0.000
81	A	375	GLU	-1	-0.729	-0.861	25.236	0.269	0.269	0.000	0.000	0.000	0.000
82	A	376	ASN	0	-0.036	-0.028	23.385	-0.029	-0.029	0.000	0.000	0.000	0.000
83	A	377	GLN	0	-0.057	-0.018	20.746	-0.036	-0.036	0.000	0.000	0.000	0.000
84	A	378	ILE	0	0.034	0.034	15.167	0.046	0.046	0.000	0.000	0.000	0.000
85	A	379	CYS	0	-0.062	-0.012	17.309	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	380	VAL	0	0.014	0.013	11.789	0.027	0.027	0.000	0.000	0.000	0.000
87	A	381	GLY	0	0.027	0.004	15.220	-0.101	-0.101	0.000	0.000	0.000	0.000
88	A	382	VAL	0	0.037	0.023	15.153	0.133	0.133	0.000	0.000	0.000	0.000
89	A	383	GLY	0	0.075	0.044	17.587	-0.116	-0.116	0.000	0.000	0.000	0.000
90	A	384	ARG	1	0.910	0.951	16.980	-1.335	-1.335	0.000	0.000	0.000	0.000
91	A	385	SER	0	-0.078	-0.053	20.349	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	386	LYS	1	0.965	0.986	22.547	-0.568	-0.568	0.000	0.000	0.000	0.000
93	A	387	ASP	-1	-0.837	-0.925	25.348	0.522	0.522	0.000	0.000	0.000	0.000
94	A	388	ALA	0	-0.034	-0.027	28.609	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	389	ASP	-1	-0.916	-0.946	31.725	0.372	0.372	0.000	0.000	0.000	0.000
96	A	390	GLY	0	-0.010	0.004	31.251	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	391	PHE	0	-0.067	-0.030	27.799	0.004	0.004	0.000	0.000	0.000	0.000
98	A	392	ILE	0	0.050	0.020	21.041	0.034	0.034	0.000	0.000	0.000	0.000
99	A	393	ARG	1	0.941	0.988	21.696	-0.639	-0.639	0.000	0.000	0.000	0.000
100	A	394	VAL	0	0.010	0.012	18.635	0.135	0.135	0.000	0.000	0.000	0.000
101	A	395	SER	0	0.008	-0.014	15.269	-0.107	-0.107	0.000	0.000	0.000	0.000
102	A	396	SER	0	0.010	0.004	16.532	0.025	0.025	0.000	0.000	0.000	0.000
103	A	397	GLY	0	0.057	0.018	14.498	-0.101	-0.101	0.000	0.000	0.000	0.000
104	A	398	LYS	1	0.907	0.950	13.619	-0.301	-0.301	0.000	0.000	0.000	0.000
105	A	399	LYS	1	0.940	0.983	16.769	-0.425	-0.425	0.000	0.000	0.000	0.000
106	A	400	ARG	1	0.922	0.933	17.405	-1.040	-1.040	0.000	0.000	0.000	0.000
107	A	401	GLY	0	0.013	0.013	20.210	-0.064	-0.064	0.000	0.000	0.000	0.000
108	A	402	LEU	0	-0.038	-0.013	23.081	0.063	0.063	0.000	0.000	0.000	0.000
109	A	403	VAL	0	-0.019	-0.011	23.465	-0.039	-0.039	0.000	0.000	0.000	0.000
110	A	404	PRO	0	0.073	0.039	26.290	0.032	0.032	0.000	0.000	0.000	0.000
111	A	405	VAL	0	-0.027	-0.027	25.970	0.025	0.025	0.000	0.000	0.000	0.000
112	A	406	ASP	-1	-0.850	-0.924	26.830	0.378	0.378	0.000	0.000	0.000	0.000
113	A	407	ALA	0	0.015	0.022	27.588	-0.029	-0.029	0.000	0.000	0.000	0.000
114	A	408	LEU	0	-0.028	-0.016	21.462	0.012	0.012	0.000	0.000	0.000	0.000
115	A	409	THR	0	0.004	0.000	23.526	-0.029	-0.029	0.000	0.000	0.000	0.000
116	A	410	GLU	-1	-0.874	-0.936	20.065	0.866	0.866	0.000	0.000	0.000	0.000
117	A	411	ILE	0	-0.018	0.003	17.117	-0.092	-0.092	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:295:ASN)