FMO DATABASE

FMODB ID: 763ZK

Calculation Name: 2I6V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I6V

Chain ID: A

ChEMBL ID:

UniProt ID: P45777

Base Structure: X-ray

Registration Date: 2023-09-20

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	87
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-598823.055215
FMO2-HF: Nuclear repulsion	563207.81901
FMO2-HF: Total energy	-35615.236205
FMO2-MP2: Total energy	-35716.45049

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:219:GLN)

Summations of interaction energy for fragment #1(A:219:GLN)

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.
-31.067	-19.195	12.447	-7.854	-16.465	-0.034

Interaction energy analysis for fragmet #1(A:219:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.031

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	221	ILE	0	0.078	0.028	3.795	-1.873	1.163	-0.026	-1.565	-1.445	0.007
4	A	222	PHE	0	-0.033	-0.010	5.515	0.245	0.245	0.000	0.000	0.000	0.000
5	A	223	GLN	0	-0.037	-0.043	6.813	-0.687	-0.687	0.000	0.000	0.000	0.000
6	A	224	TYR	0	0.005	-0.012	4.717	0.274	0.389	-0.001	-0.002	-0.111	0.000
7	A	225	VAL	0	0.003	0.001	9.185	-0.180	-0.180	0.000	0.000	0.000	0.000
8	A	226	ARG	1	0.833	0.912	10.896	-0.420	-0.420	0.000	0.000	0.000	0.000
9	A	227	LEU	0	0.035	0.020	11.806	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	228	SER	0	-0.030	-0.013	15.005	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	229	GLN	0	0.004	-0.003	18.281	0.014	0.014	0.000	0.000	0.000	0.000
12	A	230	VAL	0	0.037	0.034	20.154	0.028	0.028	0.000	0.000	0.000	0.000
13	A	231	LYS	1	0.824	0.927	22.851	0.130	0.130	0.000	0.000	0.000	0.000
14	A	232	ARG	1	0.924	0.963	25.329	0.143	0.143	0.000	0.000	0.000	0.000
15	A	233	ASP	-1	-0.888	-0.945	28.769	-0.109	-0.109	0.000	0.000	0.000	0.000
16	A	234	ASP	-1	-0.848	-0.941	26.523	-0.156	-0.156	0.000	0.000	0.000	0.000
17	A	235	LYS	1	0.891	0.954	23.768	0.221	0.221	0.000	0.000	0.000	0.000
18	A	236	VAL	0	0.011	0.000	19.239	0.020	0.020	0.000	0.000	0.000	0.000
19	A	237	LEU	0	-0.066	-0.041	22.687	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	238	GLY	0	0.096	0.053	19.399	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	239	TYR	0	-0.063	-0.041	16.072	0.018	0.018	0.000	0.000	0.000	0.000
22	A	240	ARG	1	0.871	0.922	18.111	-0.049	-0.049	0.000	0.000	0.000	0.000
23	A	241	VAL	0	0.018	0.009	15.234	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	242	SER	0	-0.059	-0.031	16.072	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	243	PRO	0	0.048	0.020	15.214	0.021	0.021	0.000	0.000	0.000	0.000
26	A	244	GLY	0	0.030	0.037	11.996	-0.055	-0.055	0.000	0.000	0.000	0.000
27	A	245	LYS	1	0.819	0.903	11.355	-1.113	-1.113	0.000	0.000	0.000	0.000
28	A	246	ASP	-1	-0.825	-0.917	11.591	1.297	1.297	0.000	0.000	0.000	0.000
29	A	247	PRO	0	-0.001	-0.010	13.404	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	248	VAL	0	0.012	0.013	14.510	-0.090	-0.090	0.000	0.000	0.000	0.000
31	A	249	LEU	0	-0.022	0.018	8.299	-0.051	-0.051	0.000	0.000	0.000	0.000
32	A	250	PHE	0	0.005	-0.003	12.193	-0.132	-0.132	0.000	0.000	0.000	0.000
33	A	251	GLU	-1	-0.914	-0.971	13.920	0.264	0.264	0.000	0.000	0.000	0.000
34	A	252	SER	0	-0.114	-0.065	14.021	-0.049	-0.049	0.000	0.000	0.000	0.000
35	A	253	ILE	0	-0.050	-0.020	10.719	-0.064	-0.064	0.000	0.000	0.000	0.000
36	A	254	GLY	0	-0.004	0.011	14.362	-0.105	-0.105	0.000	0.000	0.000	0.000
37	A	255	LEU	0	-0.029	-0.005	12.631	-0.074	-0.074	0.000	0.000	0.000	0.000
38	A	256	GLN	0	-0.005	-0.010	16.902	0.013	0.013	0.000	0.000	0.000	0.000
39	A	257	ASP	-1	-0.786	-0.883	19.496	0.104	0.104	0.000	0.000	0.000	0.000
40	A	258	GLY	0	-0.052	-0.032	20.351	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	259	ASP	-1	-0.726	-0.807	18.449	0.041	0.041	0.000	0.000	0.000	0.000
42	A	260	MET	0	-0.037	-0.017	19.670	0.001	0.001	0.000	0.000	0.000	0.000
43	A	261	ALA	0	0.015	0.013	15.028	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	262	VAL	0	0.003	-0.020	17.162	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	263	ALA	0	-0.005	-0.002	15.945	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	264	LEU	0	0.010	-0.004	8.223	0.046	0.046	0.000	0.000	0.000	0.000
47	A	265	ASN	0	0.016	-0.006	8.016	0.042	0.042	0.000	0.000	0.000	0.000
48	A	266	GLY	0	0.018	0.016	12.387	0.001	0.001	0.000	0.000	0.000	0.000
49	A	267	LEU	0	-0.056	-0.023	13.156	0.065	0.065	0.000	0.000	0.000	0.000
50	A	268	ASP	-1	-0.766	-0.858	15.597	-0.359	-0.359	0.000	0.000	0.000	0.000
51	A	269	LEU	0	0.010	-0.012	12.122	-0.034	-0.034	0.000	0.000	0.000	0.000
52	A	270	THR	0	-0.169	-0.109	15.632	0.010	0.010	0.000	0.000	0.000	0.000
53	A	271	ASP	-1	-0.868	-0.925	17.727	-0.379	-0.379	0.000	0.000	0.000	0.000
54	A	272	PRO	0	-0.034	-0.018	16.220	-0.070	-0.070	0.000	0.000	0.000	0.000
55	A	273	ASN	0	-0.008	-0.016	15.624	-0.060	-0.060	0.000	0.000	0.000	0.000
56	A	274	VAL	0	0.041	0.025	15.022	-0.061	-0.061	0.000	0.000	0.000	0.000
57	A	275	MET	0	0.013	0.023	12.227	-0.156	-0.156	0.000	0.000	0.000	0.000
58	A	276	ASN	0	-0.049	-0.020	11.123	-0.168	-0.168	0.000	0.000	0.000	0.000
59	A	277	THR	0	-0.051	-0.034	11.570	-0.080	-0.080	0.000	0.000	0.000	0.000
60	A	278	LEU	0	0.018	0.015	8.560	-0.120	-0.120	0.000	0.000	0.000	0.000
61	A	279	PHE	0	0.013	-0.008	6.366	-0.369	-0.369	0.000	0.000	0.000	0.000
62	A	280	GLN	0	-0.052	-0.015	6.832	-0.140	-0.140	0.000	0.000	0.000	0.000
63	A	281	SER	0	-0.027	-0.015	8.149	0.116	0.116	0.000	0.000	0.000	0.000
64	A	282	MET	0	0.014	0.004	2.211	-1.644	-0.391	1.876	-0.700	-2.429	0.000
65	A	283	ASN	0	-0.074	-0.052	2.796	-6.368	-4.298	0.931	-1.105	-1.897	-0.011
66	A	284	GLU	-1	-0.905	-0.938	3.840	-2.951	-2.694	-0.001	-0.020	-0.236	0.000
67	A	285	MET	0	-0.083	-0.023	3.361	0.673	1.147	0.010	-0.128	-0.357	0.000
68	A	286	THR	0	-0.015	-0.035	2.117	-11.458	-10.751	3.402	-1.802	-2.306	-0.023
69	A	287	GLU	-1	-0.888	-0.929	4.425	0.614	0.702	-0.001	-0.009	-0.078	0.000
70	A	288	MET	0	-0.048	-0.015	5.207	-0.893	-0.893	0.000	0.000	0.000	0.000
71	A	289	SER	0	-0.033	-0.017	7.959	0.341	0.341	0.000	0.000	0.000	0.000
72	A	290	LEU	0	-0.006	0.004	11.199	-0.113	-0.113	0.000	0.000	0.000	0.000
73	A	291	THR	0	0.000	-0.008	12.941	0.064	0.064	0.000	0.000	0.000	0.000
74	A	292	VAL	0	-0.021	-0.026	15.949	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	293	GLU	-1	-0.912	-0.951	18.549	-0.130	-0.130	0.000	0.000	0.000	0.000
76	A	294	ARG	1	0.804	0.858	19.341	-0.048	-0.048	0.000	0.000	0.000	0.000
77	A	295	ASP	-1	-0.917	-0.962	24.095	0.008	0.008	0.000	0.000	0.000	0.000
78	A	296	GLY	0	-0.052	-0.023	27.141	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	297	GLN	0	-0.058	-0.022	26.389	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	298	GLN	0	-0.018	-0.029	21.841	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	299	HIS	0	-0.068	-0.031	18.316	0.023	0.023	0.000	0.000	0.000	0.000
82	A	300	ASP	-1	-0.794	-0.866	15.942	-0.408	-0.408	0.000	0.000	0.000	0.000
83	A	301	VAL	0	-0.033	-0.006	12.334	0.049	0.049	0.000	0.000	0.000	0.000
84	A	302	TYR	0	-0.005	-0.013	12.062	-0.094	-0.094	0.000	0.000	0.000	0.000
85	A	303	ILE	0	0.002	0.004	6.027	0.230	0.230	0.000	0.000	0.000	0.000
86	A	304	GLN	0	-0.021	-0.003	7.160	-0.400	-0.400	0.000	0.000	0.000	0.000
87	A	305	PHE	0	-0.019	-0.006	2.613	-4.310	-0.438	6.257	-2.523	-7.606	-0.007

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Interactive mode: IFIE and PIEDA for fragment #1(A:219:GLN)