FMO DATABASE

FMODB ID: MN12Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-642463.456011
FMO2-HF: Nuclear repulsion	605912.248865
FMO2-HF: Total energy	-36551.207146
FMO2-MP2: Total energy	-36658.335344

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.
-27.078	-22.991	12.404	-8.168	-8.324	-0.052

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 : -0.041 / q_NPA : -0.036

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	0.008	-0.021	3.871	1.225	2.515	-0.015	-0.633	-0.643	0.001
4	A	374	GLU	-1	-0.824	-0.884	6.727	-0.787	-0.787	0.000	0.000	0.000	0.000
5	A	375	THR	0	-0.070	-0.067	10.319	0.209	0.209	0.000	0.000	0.000	0.000
6	A	376	PHE	0	-0.028	0.007	12.538	-0.026	-0.026	0.000	0.000	0.000	0.000
7	A	377	ASP	-1	-0.884	-0.946	16.313	-0.160	-0.160	0.000	0.000	0.000	0.000
8	A	378	VAL	0	-0.034	-0.035	19.662	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	379	GLU	-1	-0.864	-0.930	22.558	-0.052	-0.052	0.000	0.000	0.000	0.000
10	A	380	LEU	0	-0.031	-0.006	24.282	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	381	THR	0	-0.002	-0.015	28.138	0.009	0.009	0.000	0.000	0.000	0.000
12	A	382	LYS	1	0.760	0.887	30.218	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	383	ASN	0	0.052	0.021	32.640	0.004	0.004	0.000	0.000	0.000	0.000
14	A	384	VAL	0	0.010	-0.012	35.268	0.005	0.005	0.000	0.000	0.000	0.000
15	A	385	GLN	0	-0.027	-0.007	33.018	0.002	0.002	0.000	0.000	0.000	0.000
16	A	386	GLY	0	0.000	0.005	31.804	0.003	0.003	0.000	0.000	0.000	0.000
17	A	387	LEU	0	0.048	0.002	25.842	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	388	GLY	0	0.038	0.018	28.052	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	389	ILE	0	0.000	0.022	22.460	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	390	THR	0	0.003	0.009	24.862	0.011	0.011	0.000	0.000	0.000	0.000
21	A	391	ILE	0	0.008	0.003	21.510	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	392	ALA	0	-0.003	-0.010	20.668	0.006	0.006	0.000	0.000	0.000	0.000
23	A	393	GLY	0	0.053	0.024	18.851	0.007	0.007	0.000	0.000	0.000	0.000
24	A	394	TYR	0	-0.064	-0.029	18.858	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	395	ILE	0	-0.007	-0.003	20.694	0.026	0.026	0.000	0.000	0.000	0.000
26	A	396	GLY	0	0.041	0.011	23.730	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	397	ASP	-1	-0.910	-0.958	25.033	0.264	0.264	0.000	0.000	0.000	0.000
28	A	398	LYS	1	0.932	0.977	23.907	-0.254	-0.254	0.000	0.000	0.000	0.000
29	A	399	LYS	1	0.863	0.935	17.914	-0.455	-0.455	0.000	0.000	0.000	0.000
30	A	400	LEU	0	0.005	0.001	16.214	-0.037	-0.037	0.000	0.000	0.000	0.000
31	A	401	GLU	-1	-0.851	-0.927	11.700	1.268	1.268	0.000	0.000	0.000	0.000
32	A	402	PRO	0	-0.034	0.010	10.256	-0.062	-0.062	0.000	0.000	0.000	0.000
33	A	403	SER	0	-0.014	-0.026	12.377	-0.160	-0.160	0.000	0.000	0.000	0.000
34	A	404	GLY	0	-0.015	0.004	13.260	0.049	0.049	0.000	0.000	0.000	0.000
35	A	405	ILE	0	-0.064	-0.034	15.445	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	406	PHE	0	0.009	-0.005	11.734	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	407	VAL	0	0.029	0.020	17.100	0.012	0.012	0.000	0.000	0.000	0.000
38	A	408	LYS	1	0.876	0.934	18.697	-0.114	-0.114	0.000	0.000	0.000	0.000
39	A	409	SER	0	0.033	0.002	21.423	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	410	ILE	0	0.015	0.011	21.622	0.009	0.009	0.000	0.000	0.000	0.000
41	A	411	THR	0	-0.056	-0.025	25.740	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	412	LYS	1	0.886	0.944	27.942	0.101	0.101	0.000	0.000	0.000	0.000
43	A	413	SER	0	-0.002	-0.009	31.601	0.011	0.011	0.000	0.000	0.000	0.000
44	A	414	SER	0	-0.025	-0.002	29.087	0.002	0.002	0.000	0.000	0.000	0.000
45	A	415	ALA	0	0.035	0.008	29.702	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	416	VAL	0	0.024	0.012	23.423	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	417	GLU	-1	-0.835	-0.909	25.558	-0.128	-0.128	0.000	0.000	0.000	0.000
48	A	418	HIS	0	-0.063	-0.029	27.368	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	419	ASP	-1	-0.791	-0.867	23.866	-0.201	-0.201	0.000	0.000	0.000	0.000
50	A	420	GLY	0	0.000	0.003	24.361	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	421	ARG	1	0.822	0.895	19.969	0.185	0.185	0.000	0.000	0.000	0.000
52	A	422	ILE	0	-0.038	-0.009	18.788	-0.037	-0.037	0.000	0.000	0.000	0.000
53	A	423	GLN	0	-0.014	-0.013	16.867	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	424	ILE	0	-0.045	-0.028	17.870	0.029	0.029	0.000	0.000	0.000	0.000
55	A	425	GLY	0	-0.003	-0.001	14.914	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	426	ASP	-1	-0.730	-0.828	13.540	-0.278	-0.278	0.000	0.000	0.000	0.000
57	A	427	GLN	0	-0.007	0.002	11.914	0.167	0.167	0.000	0.000	0.000	0.000
58	A	428	ILE	0	0.027	0.010	14.077	-0.056	-0.056	0.000	0.000	0.000	0.000
59	A	429	ILE	0	-0.056	-0.032	12.387	0.074	0.074	0.000	0.000	0.000	0.000
60	A	430	ALA	0	0.003	-0.006	15.800	0.039	0.039	0.000	0.000	0.000	0.000
61	A	431	VAL	0	0.003	0.000	19.250	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	432	ASP	-1	-0.824	-0.911	22.808	0.010	0.010	0.000	0.000	0.000	0.000
63	A	433	GLY	0	0.009	0.011	23.913	0.005	0.005	0.000	0.000	0.000	0.000
64	A	434	THR	0	-0.051	-0.018	23.182	0.017	0.017	0.000	0.000	0.000	0.000
65	A	435	ASN	0	-0.006	-0.028	15.837	0.034	0.034	0.000	0.000	0.000	0.000
66	A	436	LEU	0	-0.001	-0.007	18.268	0.013	0.013	0.000	0.000	0.000	0.000
67	A	437	GLN	0	-0.003	-0.003	11.899	-0.043	-0.043	0.000	0.000	0.000	0.000
68	A	438	GLY	0	0.013	0.022	15.657	0.080	0.080	0.000	0.000	0.000	0.000
69	A	439	PHE	0	-0.056	-0.025	18.296	-0.027	-0.027	0.000	0.000	0.000	0.000
70	A	440	THR	0	0.024	0.009	19.539	0.027	0.027	0.000	0.000	0.000	0.000
71	A	441	ASN	0	0.057	0.012	17.919	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	442	GLN	0	0.076	0.027	21.110	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	443	GLN	0	0.024	0.025	23.932	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	444	ALA	0	0.034	0.015	20.468	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	445	VAL	0	0.011	-0.002	22.484	-0.025	-0.025	0.000	0.000	0.000	0.000
76	A	446	GLU	-1	-0.820	-0.906	24.488	0.072	0.072	0.000	0.000	0.000	0.000
77	A	447	VAL	0	0.031	0.042	24.419	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	448	LEU	0	0.028	0.021	21.877	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	449	ARG	1	0.800	0.883	26.116	-0.088	-0.088	0.000	0.000	0.000	0.000
80	A	450	HIS	1	0.782	0.881	29.278	-0.070	-0.070	0.000	0.000	0.000	0.000
81	A	451	THR	0	0.044	0.048	26.729	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	452	GLY	0	0.048	0.028	30.005	0.000	0.000	0.000	0.000	0.000	0.000
83	A	453	GLN	0	-0.031	-0.019	32.051	0.001	0.001	0.000	0.000	0.000	0.000
84	A	454	THR	0	0.020	0.002	30.383	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	455	VAL	0	-0.068	-0.030	25.652	0.012	0.012	0.000	0.000	0.000	0.000
86	A	456	LEU	0	0.063	0.053	23.448	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	457	LEU	0	-0.035	-0.017	20.809	0.022	0.022	0.000	0.000	0.000	0.000
88	A	458	THR	0	0.015	0.000	16.280	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	459	LEU	0	-0.016	-0.010	15.388	0.066	0.066	0.000	0.000	0.000	0.000
90	A	460	MET	0	0.023	0.031	8.643	0.073	0.073	0.000	0.000	0.000	0.000
91	A	461	ARG	1	0.770	0.851	10.612	0.672	0.672	0.000	0.000	0.000	0.000
92	A	462	ARG	1	0.827	0.878	5.697	-0.737	-0.737	0.000	0.000	0.000	0.000
93	A	463	GLY	0	0.005	0.004	6.068	0.444	0.444	0.000	0.000	0.000	0.000
94	A	464	GLU	-1	-0.914	-0.947	1.930	-18.965	-20.222	9.647	-4.418	-3.972	-0.047
95	A	465	THR	0	-0.027	-0.023	2.632	-2.492	-0.165	2.538	-2.488	-2.377	-0.014
96	A	466	SER	0	0.026	0.022	2.724	-6.320	-4.641	0.235	-0.621	-1.292	0.008
97	A	467	VAL	0	-0.015	0.000	4.764	-0.420	-0.372	-0.001	-0.008	-0.040	0.000

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