FMO DATABASE

FMODB ID: LN369

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

Total energy (hartree)

FMO2-HF: Electronic energy	-641078.371026
FMO2-HF: Nuclear repulsion	604527.279349
FMO2-HF: Total energy	-36551.091677
FMO2-MP2: Total energy	-36658.205196

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.
-28.319	-24.421	13.477	-9.675	-7.702	-0.084

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 : -0.072 / q_NPA : -0.042

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	-0.050	-0.041	3.785	0.859	3.245	-0.027	-1.263	-1.096	0.007
4	A	374	GLU	-1	-0.904	-0.936	6.322	-1.437	-1.437	0.000	0.000	0.000	0.000
5	A	375	THR	0	-0.022	-0.026	9.850	0.356	0.356	0.000	0.000	0.000	0.000
6	A	376	PHE	0	-0.033	-0.008	12.034	-0.070	-0.070	0.000	0.000	0.000	0.000
7	A	377	ASP	-1	-0.914	-0.961	15.773	-0.113	-0.113	0.000	0.000	0.000	0.000
8	A	378	VAL	0	-0.030	-0.016	19.047	-0.035	-0.035	0.000	0.000	0.000	0.000
9	A	379	GLU	-1	-0.885	-0.941	22.152	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	380	LEU	0	-0.026	-0.016	23.828	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	381	THR	0	0.008	0.002	27.636	0.010	0.010	0.000	0.000	0.000	0.000
12	A	382	LYS	1	0.794	0.909	29.767	-0.048	-0.048	0.000	0.000	0.000	0.000
13	A	383	ASN	0	0.080	0.032	32.292	0.003	0.003	0.000	0.000	0.000	0.000
14	A	384	VAL	0	0.023	-0.002	35.207	0.008	0.008	0.000	0.000	0.000	0.000
15	A	385	GLN	0	-0.048	-0.011	33.083	0.003	0.003	0.000	0.000	0.000	0.000
16	A	386	GLY	0	-0.018	0.001	31.806	0.007	0.007	0.000	0.000	0.000	0.000
17	A	387	LEU	0	0.039	0.002	25.426	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	388	GLY	0	0.049	0.020	28.343	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	389	ILE	0	0.012	0.013	22.328	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	390	THR	0	-0.020	0.006	24.874	0.016	0.016	0.000	0.000	0.000	0.000
21	A	391	ILE	0	0.012	0.007	21.255	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	392	ALA	0	-0.024	-0.025	20.663	0.000	0.000	0.000	0.000	0.000	0.000
23	A	393	GLY	0	0.066	0.033	19.147	0.028	0.028	0.000	0.000	0.000	0.000
24	A	394	TYR	0	-0.070	-0.039	19.230	-0.043	-0.043	0.000	0.000	0.000	0.000
25	A	395	ILE	0	0.008	0.011	21.073	0.021	0.021	0.000	0.000	0.000	0.000
26	A	396	GLY	0	0.031	0.009	24.128	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	397	ASP	-1	-0.892	-0.942	25.560	0.384	0.384	0.000	0.000	0.000	0.000
28	A	398	LYS	1	0.905	0.953	23.963	-0.356	-0.356	0.000	0.000	0.000	0.000
29	A	399	LYS	1	0.910	0.964	18.046	-0.694	-0.694	0.000	0.000	0.000	0.000
30	A	400	LEU	0	0.005	0.002	16.245	-0.055	-0.055	0.000	0.000	0.000	0.000
31	A	401	GLU	-1	-0.849	-0.922	11.828	1.719	1.719	0.000	0.000	0.000	0.000
32	A	402	PRO	0	-0.034	0.008	10.337	-0.103	-0.103	0.000	0.000	0.000	0.000
33	A	403	SER	0	0.020	-0.006	12.517	-0.227	-0.227	0.000	0.000	0.000	0.000
34	A	404	GLY	0	-0.058	-0.015	13.696	0.063	0.063	0.000	0.000	0.000	0.000
35	A	405	ILE	0	-0.048	-0.027	15.462	-0.029	-0.029	0.000	0.000	0.000	0.000
36	A	406	PHE	0	0.011	-0.002	11.832	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	407	VAL	0	0.021	0.016	17.138	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	408	LYS	1	0.898	0.945	18.960	-0.246	-0.246	0.000	0.000	0.000	0.000
39	A	409	SER	0	0.001	-0.010	21.589	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	410	ILE	0	0.071	0.037	21.575	0.012	0.012	0.000	0.000	0.000	0.000
41	A	411	THR	0	-0.076	-0.033	25.682	0.000	0.000	0.000	0.000	0.000	0.000
42	A	412	LYS	1	0.903	0.955	28.217	0.071	0.071	0.000	0.000	0.000	0.000
43	A	413	SER	0	-0.007	-0.028	31.531	0.012	0.012	0.000	0.000	0.000	0.000
44	A	414	SER	0	-0.045	0.000	28.749	0.002	0.002	0.000	0.000	0.000	0.000
45	A	415	ALA	0	0.059	0.024	29.468	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	416	VAL	0	0.012	0.001	23.499	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	417	GLU	-1	-0.834	-0.920	25.451	-0.109	-0.109	0.000	0.000	0.000	0.000
48	A	418	HIS	0	-0.070	-0.032	27.208	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	419	ASP	-1	-0.773	-0.869	23.793	-0.201	-0.201	0.000	0.000	0.000	0.000
50	A	420	GLY	0	0.000	0.008	24.522	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	421	ARG	1	0.811	0.890	19.788	0.206	0.206	0.000	0.000	0.000	0.000
52	A	422	ILE	0	-0.027	-0.009	18.734	-0.030	-0.030	0.000	0.000	0.000	0.000
53	A	423	GLN	0	-0.018	-0.012	16.431	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	424	ILE	0	-0.026	-0.028	17.754	0.043	0.043	0.000	0.000	0.000	0.000
55	A	425	GLY	0	-0.018	-0.008	15.074	-0.043	-0.043	0.000	0.000	0.000	0.000
56	A	426	ASP	-1	-0.722	-0.824	13.486	-0.171	-0.171	0.000	0.000	0.000	0.000
57	A	427	GLN	0	0.009	0.004	11.179	0.193	0.193	0.000	0.000	0.000	0.000
58	A	428	ILE	0	0.025	0.009	13.984	-0.071	-0.071	0.000	0.000	0.000	0.000
59	A	429	ILE	0	-0.045	-0.032	12.053	0.089	0.089	0.000	0.000	0.000	0.000
60	A	430	ALA	0	0.007	-0.003	15.531	0.038	0.038	0.000	0.000	0.000	0.000
61	A	431	VAL	0	0.002	0.005	18.784	-0.030	-0.030	0.000	0.000	0.000	0.000
62	A	432	ASP	-1	-0.836	-0.915	22.374	0.063	0.063	0.000	0.000	0.000	0.000
63	A	433	GLY	0	0.000	-0.001	23.078	0.003	0.003	0.000	0.000	0.000	0.000
64	A	434	THR	0	-0.053	-0.017	22.475	0.022	0.022	0.000	0.000	0.000	0.000
65	A	435	ASN	0	-0.005	-0.014	15.268	0.056	0.056	0.000	0.000	0.000	0.000
66	A	436	LEU	0	0.004	-0.011	17.734	0.016	0.016	0.000	0.000	0.000	0.000
67	A	437	GLN	0	-0.014	-0.013	10.879	-0.057	-0.057	0.000	0.000	0.000	0.000
68	A	438	GLY	0	0.000	0.013	15.693	0.100	0.100	0.000	0.000	0.000	0.000
69	A	439	PHE	0	-0.045	-0.013	18.137	-0.034	-0.034	0.000	0.000	0.000	0.000
70	A	440	THR	0	0.018	0.014	19.407	0.042	0.042	0.000	0.000	0.000	0.000
71	A	441	ASN	0	0.050	-0.017	18.322	0.003	0.003	0.000	0.000	0.000	0.000
72	A	442	GLN	0	0.070	0.024	21.109	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	443	GLN	0	0.013	0.013	23.552	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	444	ALA	0	0.032	0.014	20.402	-0.029	-0.029	0.000	0.000	0.000	0.000
75	A	445	VAL	0	0.008	0.000	22.365	-0.034	-0.034	0.000	0.000	0.000	0.000
76	A	446	GLU	-1	-0.825	-0.919	24.392	0.145	0.145	0.000	0.000	0.000	0.000
77	A	447	VAL	0	0.018	0.037	24.082	-0.024	-0.024	0.000	0.000	0.000	0.000
78	A	448	LEU	0	0.022	0.013	21.810	-0.024	-0.024	0.000	0.000	0.000	0.000
79	A	449	ARG	1	0.816	0.909	25.832	-0.162	-0.162	0.000	0.000	0.000	0.000
80	A	450	HIS	1	0.767	0.868	29.098	-0.148	-0.148	0.000	0.000	0.000	0.000
81	A	451	THR	0	0.053	0.053	26.732	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	452	GLY	0	0.029	0.014	30.009	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	453	GLN	0	-0.056	-0.047	31.461	0.003	0.003	0.000	0.000	0.000	0.000
84	A	454	THR	0	-0.005	-0.003	29.948	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	455	VAL	0	-0.027	0.000	24.841	0.014	0.014	0.000	0.000	0.000	0.000
86	A	456	LEU	0	0.070	0.060	22.307	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	457	LEU	0	-0.053	-0.032	20.190	0.037	0.037	0.000	0.000	0.000	0.000
88	A	458	THR	0	0.036	0.015	15.202	-0.032	-0.032	0.000	0.000	0.000	0.000
89	A	459	LEU	0	-0.037	-0.025	15.023	0.091	0.091	0.000	0.000	0.000	0.000
90	A	460	MET	0	-0.023	-0.007	8.302	0.092	0.092	0.000	0.000	0.000	0.000
91	A	461	ARG	1	0.856	0.911	10.280	0.665	0.665	0.000	0.000	0.000	0.000
92	A	462	ARG	1	0.876	0.916	5.566	-1.881	-1.881	0.000	0.000	0.000	0.000
93	A	463	GLY	0	0.010	0.003	6.049	0.372	0.372	0.000	0.000	0.000	0.000
94	A	464	GLU	-1	-0.884	-0.927	1.854	-24.155	-24.695	10.795	-5.983	-4.272	-0.071
95	A	465	THR	0	-0.029	-0.024	2.426	-0.431	1.188	2.707	-2.334	-1.992	-0.020
96	A	466	SER	0	0.024	0.020	3.394	-3.047	-2.634	0.003	-0.094	-0.323	0.000
97	A	467	VAL	0	-0.006	0.001	5.276	0.224	0.244	-0.001	-0.001	-0.019	0.000

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