FMO DATABASE

FMODB ID: 98V22

Calculation Name: 2IWN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IWN

Chain ID: A

ChEMBL ID:

UniProt ID: O75970

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	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	97
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-641449.513013
FMO2-HF: Nuclear repulsion	604898.348929
FMO2-HF: Total energy	-36551.164083
FMO2-MP2: Total energy	-36658.274461

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:371:SER)

Summations of interaction energy for fragment #1(A:371: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.
-21.648	-20.925	13.17	-7.379	-6.514	-0.063

Interaction energy analysis for fragmet #1(A:371:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.054 / q_NPA : -0.044

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	373	SER	0	-0.033	-0.032	3.785	1.191	2.590	-0.024	-0.651	-0.724	0.002
4	A	374	GLU	-1	-0.847	-0.908	6.405	-0.874	-0.874	0.000	0.000	0.000	0.000
5	A	375	THR	0	-0.045	-0.036	9.983	0.243	0.243	0.000	0.000	0.000	0.000
6	A	376	PHE	0	-0.029	-0.007	12.139	-0.038	-0.038	0.000	0.000	0.000	0.000
7	A	377	ASP	-1	-0.898	-0.954	15.874	-0.038	-0.038	0.000	0.000	0.000	0.000
8	A	378	VAL	0	-0.041	-0.025	19.138	-0.030	-0.030	0.000	0.000	0.000	0.000
9	A	379	GLU	-1	-0.893	-0.941	22.226	0.008	0.008	0.000	0.000	0.000	0.000
10	A	380	LEU	0	-0.022	-0.011	23.848	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	381	THR	0	0.002	-0.006	27.688	0.010	0.010	0.000	0.000	0.000	0.000
12	A	382	LYS	1	0.765	0.883	29.855	-0.040	-0.040	0.000	0.000	0.000	0.000
13	A	383	ASN	0	0.072	0.032	32.314	0.003	0.003	0.000	0.000	0.000	0.000
14	A	384	VAL	0	0.020	-0.006	35.209	0.006	0.006	0.000	0.000	0.000	0.000
15	A	385	GLN	0	-0.045	-0.010	33.170	0.003	0.003	0.000	0.000	0.000	0.000
16	A	386	GLY	0	-0.009	0.004	31.793	0.004	0.004	0.000	0.000	0.000	0.000
17	A	387	LEU	0	0.036	0.001	25.480	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	388	GLY	0	0.052	0.020	28.340	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	389	ILE	0	0.012	0.013	22.367	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	390	THR	0	-0.015	0.006	24.864	0.011	0.011	0.000	0.000	0.000	0.000
21	A	391	ILE	0	0.018	0.014	21.213	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	392	ALA	0	-0.018	-0.023	20.579	0.003	0.003	0.000	0.000	0.000	0.000
23	A	393	GLY	0	0.066	0.032	19.034	0.017	0.017	0.000	0.000	0.000	0.000
24	A	394	TYR	0	-0.071	-0.037	19.103	-0.029	-0.029	0.000	0.000	0.000	0.000
25	A	395	ILE	0	0.000	-0.001	20.938	0.023	0.023	0.000	0.000	0.000	0.000
26	A	396	GLY	0	0.033	0.010	24.000	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	397	ASP	-1	-0.899	-0.949	25.429	0.267	0.267	0.000	0.000	0.000	0.000
28	A	398	LYS	1	0.908	0.959	23.980	-0.235	-0.235	0.000	0.000	0.000	0.000
29	A	399	LYS	1	0.901	0.957	17.977	-0.494	-0.494	0.000	0.000	0.000	0.000
30	A	400	LEU	0	0.005	0.001	16.297	-0.035	-0.035	0.000	0.000	0.000	0.000
31	A	401	GLU	-1	-0.849	-0.923	11.803	1.218	1.218	0.000	0.000	0.000	0.000
32	A	402	PRO	0	-0.038	0.009	10.219	-0.053	-0.053	0.000	0.000	0.000	0.000
33	A	403	SER	0	0.020	-0.013	12.380	-0.185	-0.185	0.000	0.000	0.000	0.000
34	A	404	GLY	0	-0.049	-0.010	13.586	0.038	0.038	0.000	0.000	0.000	0.000
35	A	405	ILE	0	-0.056	-0.029	15.379	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	406	PHE	0	0.004	-0.008	11.674	0.000	0.000	0.000	0.000	0.000	0.000
37	A	407	VAL	0	0.020	0.017	17.064	0.002	0.002	0.000	0.000	0.000	0.000
38	A	408	LYS	1	0.894	0.942	18.880	-0.115	-0.115	0.000	0.000	0.000	0.000
39	A	409	SER	0	0.026	-0.001	21.500	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	410	ILE	0	0.034	0.019	21.547	0.014	0.014	0.000	0.000	0.000	0.000
41	A	411	THR	0	-0.072	-0.025	25.637	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	412	LYS	1	0.888	0.942	27.831	0.100	0.100	0.000	0.000	0.000	0.000
43	A	413	SER	0	0.003	-0.019	31.498	0.010	0.010	0.000	0.000	0.000	0.000
44	A	414	SER	0	-0.043	-0.003	28.761	0.005	0.005	0.000	0.000	0.000	0.000
45	A	415	ALA	0	0.064	0.026	29.528	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	416	VAL	0	0.006	0.000	23.384	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	417	GLU	-1	-0.824	-0.907	25.467	-0.118	-0.118	0.000	0.000	0.000	0.000
48	A	418	HIS	0	-0.070	-0.035	27.210	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	419	ASP	-1	-0.789	-0.869	23.772	-0.150	-0.150	0.000	0.000	0.000	0.000
50	A	420	GLY	0	0.005	0.009	24.552	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	421	ARG	1	0.811	0.889	19.863	0.129	0.129	0.000	0.000	0.000	0.000
52	A	422	ILE	0	-0.034	-0.017	18.751	-0.030	-0.030	0.000	0.000	0.000	0.000
53	A	423	GLN	0	-0.019	-0.012	16.735	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	424	ILE	0	-0.031	-0.030	17.718	0.034	0.034	0.000	0.000	0.000	0.000
55	A	425	GLY	0	-0.014	-0.006	15.068	-0.045	-0.045	0.000	0.000	0.000	0.000
56	A	426	ASP	-1	-0.727	-0.823	13.434	-0.223	-0.223	0.000	0.000	0.000	0.000
57	A	427	GLN	0	0.012	0.008	11.405	0.172	0.172	0.000	0.000	0.000	0.000
58	A	428	ILE	0	0.025	0.010	13.948	-0.041	-0.041	0.000	0.000	0.000	0.000
59	A	429	ILE	0	-0.049	-0.033	12.076	0.067	0.067	0.000	0.000	0.000	0.000
60	A	430	ALA	0	0.006	-0.004	15.551	0.040	0.040	0.000	0.000	0.000	0.000
61	A	431	VAL	0	0.001	0.003	18.828	-0.030	-0.030	0.000	0.000	0.000	0.000
62	A	432	ASP	-1	-0.818	-0.905	22.414	0.072	0.072	0.000	0.000	0.000	0.000
63	A	433	GLY	0	0.005	0.004	23.164	0.003	0.003	0.000	0.000	0.000	0.000
64	A	434	THR	0	-0.057	-0.018	22.649	0.021	0.021	0.000	0.000	0.000	0.000
65	A	435	ASN	0	-0.012	-0.026	15.277	0.033	0.033	0.000	0.000	0.000	0.000
66	A	436	LEU	0	0.011	-0.008	17.839	0.009	0.009	0.000	0.000	0.000	0.000
67	A	437	GLN	0	-0.011	-0.001	11.234	-0.058	-0.058	0.000	0.000	0.000	0.000
68	A	438	GLY	0	0.002	0.012	15.688	0.075	0.075	0.000	0.000	0.000	0.000
69	A	439	PHE	0	-0.054	-0.021	18.122	-0.031	-0.031	0.000	0.000	0.000	0.000
70	A	440	THR	0	0.028	0.016	19.352	0.026	0.026	0.000	0.000	0.000	0.000
71	A	441	ASN	0	0.061	0.006	18.082	0.015	0.015	0.000	0.000	0.000	0.000
72	A	442	GLN	0	0.068	0.024	21.029	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	443	GLN	0	0.015	0.016	23.563	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	444	ALA	0	0.034	0.014	20.353	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	445	VAL	0	0.006	-0.002	22.329	-0.025	-0.025	0.000	0.000	0.000	0.000
76	A	446	GLU	-1	-0.823	-0.907	24.341	0.100	0.100	0.000	0.000	0.000	0.000
77	A	447	VAL	0	0.016	0.026	24.079	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	448	LEU	0	0.029	0.018	21.584	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	449	ARG	1	0.815	0.901	25.819	-0.117	-0.117	0.000	0.000	0.000	0.000
80	A	450	HIS	1	0.790	0.894	29.087	-0.113	-0.113	0.000	0.000	0.000	0.000
81	A	451	THR	0	0.046	0.047	26.746	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	452	GLY	0	0.028	0.015	30.023	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	453	GLN	0	-0.040	-0.034	31.486	0.002	0.002	0.000	0.000	0.000	0.000
84	A	454	THR	0	0.010	0.004	29.943	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	455	VAL	0	-0.039	-0.012	24.940	0.010	0.010	0.000	0.000	0.000	0.000
86	A	456	LEU	0	0.062	0.053	22.493	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	457	LEU	0	-0.048	-0.023	20.258	0.028	0.028	0.000	0.000	0.000	0.000
88	A	458	THR	0	0.029	0.011	15.376	-0.020	-0.020	0.000	0.000	0.000	0.000
89	A	459	LEU	0	-0.031	-0.023	15.062	0.062	0.062	0.000	0.000	0.000	0.000
90	A	460	MET	0	-0.017	-0.004	8.229	0.095	0.095	0.000	0.000	0.000	0.000
91	A	461	ARG	1	0.823	0.894	10.310	0.582	0.582	0.000	0.000	0.000	0.000
92	A	462	ARG	1	0.855	0.904	5.495	-1.150	-1.150	0.000	0.000	0.000	0.000
93	A	463	GLY	0	0.015	0.006	6.058	0.338	0.338	0.000	0.000	0.000	0.000
94	A	464	GLU	-1	-0.916	-0.949	1.864	-19.827	-22.262	10.343	-4.370	-3.539	-0.046
95	A	465	THR	0	-0.024	-0.023	2.444	-0.278	1.092	2.847	-2.287	-1.929	-0.019
96	A	466	SER	0	0.022	0.022	3.289	-2.623	-2.234	0.004	-0.071	-0.322	0.000
97	A	467	VAL	0	-0.003	0.002	5.494	0.592	0.592	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:371:SER)