FMO DATABASE

FMODB ID: Q1MRY

Calculation Name: 2HY5-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HY5

Chain ID: C

ChEMBL ID:

UniProt ID: O87896

Base Structure: X-ray

Registration Date: 2023-03-13

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	101
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-735804.270209
FMO2-HF: Nuclear repulsion	697702.466876
FMO2-HF: Total energy	-38101.803333
FMO2-MP2: Total energy	-38214.174902

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(C:402:SER)

Summations of interaction energy for fragment #1(C:402: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.
-38.033	-38.487	19.309	-10.5	-8.356	-0.086

Interaction energy analysis for fragmet #1(C:402:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.046 / 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

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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	C	404	LEU	0	0.041	0.021	3.804	0.202	1.652	-0.024	-0.681	-0.745	0.002
4	C	405	HIS	0	0.000	0.002	6.237	-1.226	-1.226	0.000	0.000	0.000	0.000
5	C	406	THR	0	0.031	0.011	9.608	-0.170	-0.170	0.000	0.000	0.000	0.000
6	C	407	VAL	0	-0.006	-0.013	12.932	0.013	0.013	0.000	0.000	0.000	0.000
7	C	408	ASN	0	-0.004	-0.016	16.070	0.007	0.007	0.000	0.000	0.000	0.000
8	C	409	LYS	1	0.817	0.886	19.393	-0.283	-0.283	0.000	0.000	0.000	0.000
9	C	410	SER	0	0.052	0.038	21.272	0.046	0.046	0.000	0.000	0.000	0.000
10	C	411	PRO	0	0.029	0.018	21.457	0.008	0.008	0.000	0.000	0.000	0.000
11	C	412	PHE	0	-0.061	-0.042	23.080	0.001	0.001	0.000	0.000	0.000	0.000
12	C	413	GLU	-1	-0.891	-0.916	26.016	0.214	0.214	0.000	0.000	0.000	0.000
13	C	414	ARG	1	0.875	0.913	22.717	-0.262	-0.262	0.000	0.000	0.000	0.000
14	C	415	ASN	0	0.039	0.024	21.365	-0.012	-0.012	0.000	0.000	0.000	0.000
15	C	416	SER	0	-0.016	-0.029	18.460	0.056	0.056	0.000	0.000	0.000	0.000
16	C	417	LEU	0	0.050	0.030	16.153	0.093	0.093	0.000	0.000	0.000	0.000
17	C	418	GLU	-1	-0.865	-0.933	16.407	0.642	0.642	0.000	0.000	0.000	0.000
18	C	419	SER	0	-0.062	-0.037	16.844	0.052	0.052	0.000	0.000	0.000	0.000
19	C	420	CYS	0	-0.027	0.006	11.481	0.144	0.144	0.000	0.000	0.000	0.000
20	C	421	LEU	0	0.021	-0.003	12.021	0.308	0.308	0.000	0.000	0.000	0.000
21	C	422	LYS	1	0.888	0.966	13.370	-0.706	-0.706	0.000	0.000	0.000	0.000
22	C	423	PHE	0	-0.044	-0.041	11.246	-0.084	-0.084	0.000	0.000	0.000	0.000
23	C	424	ALA	0	-0.009	0.031	8.041	0.419	0.419	0.000	0.000	0.000	0.000
24	C	425	THR	0	0.017	-0.009	4.910	-0.631	-0.631	0.000	0.000	0.000	0.000
25	C	426	GLU	-1	-0.919	-0.975	6.294	2.713	2.713	0.000	0.000	0.000	0.000
26	C	427	GLY	0	0.001	0.008	4.854	0.730	0.730	0.000	0.000	0.000	0.000
27	C	428	ALA	0	-0.083	-0.022	3.793	0.097	0.580	0.007	-0.133	-0.358	0.001
28	C	429	SER	0	0.045	0.016	4.855	-2.142	-2.025	-0.001	-0.015	-0.101	0.000
29	C	430	VAL	0	-0.023	-0.012	6.846	0.123	0.123	0.000	0.000	0.000	0.000
30	C	431	LEU	0	-0.006	0.010	10.166	-0.181	-0.181	0.000	0.000	0.000	0.000
31	C	432	LEU	0	-0.039	-0.015	12.745	0.001	0.001	0.000	0.000	0.000	0.000
32	C	433	PHE	0	0.059	-0.010	16.227	-0.071	-0.071	0.000	0.000	0.000	0.000
33	C	434	GLU	-1	-0.813	-0.893	18.778	0.207	0.207	0.000	0.000	0.000	0.000
34	C	435	ASP	-1	-0.839	-0.923	22.278	0.202	0.202	0.000	0.000	0.000	0.000
35	C	436	GLY	0	-0.026	-0.002	19.464	0.016	0.016	0.000	0.000	0.000	0.000
36	C	437	ILE	0	-0.035	-0.005	19.817	0.041	0.041	0.000	0.000	0.000	0.000
37	C	438	TYR	0	-0.009	-0.016	21.375	0.002	0.002	0.000	0.000	0.000	0.000
38	C	439	ALA	0	-0.029	-0.012	19.548	-0.006	-0.006	0.000	0.000	0.000	0.000
39	C	440	ALA	0	0.020	0.007	19.302	0.031	0.031	0.000	0.000	0.000	0.000
40	C	441	LEU	0	-0.049	-0.004	20.694	-0.022	-0.022	0.000	0.000	0.000	0.000
41	C	442	ALA	0	0.041	0.013	24.401	0.021	0.021	0.000	0.000	0.000	0.000
42	C	443	GLY	0	-0.039	-0.027	25.968	-0.022	-0.022	0.000	0.000	0.000	0.000
43	C	444	THR	0	-0.059	-0.015	25.125	-0.004	-0.004	0.000	0.000	0.000	0.000
44	C	445	ARG	1	0.956	0.964	26.476	-0.324	-0.324	0.000	0.000	0.000	0.000
45	C	446	VAL	0	0.015	0.002	22.474	0.007	0.007	0.000	0.000	0.000	0.000
46	C	447	GLU	-1	-0.792	-0.879	22.340	0.378	0.378	0.000	0.000	0.000	0.000
47	C	448	SER	0	0.002	0.001	22.236	0.029	0.029	0.000	0.000	0.000	0.000
48	C	449	GLN	0	-0.033	-0.030	19.787	-0.015	-0.015	0.000	0.000	0.000	0.000
49	C	450	VAL	0	-0.016	-0.001	17.486	0.099	0.099	0.000	0.000	0.000	0.000
50	C	451	THR	0	0.000	-0.028	17.430	0.062	0.062	0.000	0.000	0.000	0.000
51	C	452	GLU	-1	-0.933	-0.963	18.297	0.683	0.683	0.000	0.000	0.000	0.000
52	C	453	ALA	0	-0.051	-0.016	13.810	0.092	0.092	0.000	0.000	0.000	0.000
53	C	454	LEU	0	-0.014	-0.012	13.300	0.195	0.195	0.000	0.000	0.000	0.000
54	C	455	GLY	0	-0.028	0.003	14.274	-0.016	-0.016	0.000	0.000	0.000	0.000
55	C	456	LYS	1	0.891	0.957	10.241	-1.941	-1.941	0.000	0.000	0.000	0.000
56	C	457	LEU	0	-0.076	-0.025	8.021	0.476	0.476	0.000	0.000	0.000	0.000
57	C	458	LYS	1	0.976	1.007	5.421	-1.337	-1.337	0.000	0.000	0.000	0.000
58	C	459	LEU	0	-0.002	-0.007	9.702	0.141	0.141	0.000	0.000	0.000	0.000
59	C	460	TYR	0	0.032	0.007	8.879	-0.105	-0.105	0.000	0.000	0.000	0.000
60	C	461	VAL	0	0.016	0.004	13.891	0.049	0.049	0.000	0.000	0.000	0.000
61	C	462	LEU	0	0.004	0.008	17.143	-0.053	-0.053	0.000	0.000	0.000	0.000
62	C	463	GLY	0	0.057	0.014	18.856	0.005	0.005	0.000	0.000	0.000	0.000
63	C	464	PRO	0	-0.037	-0.027	21.192	0.003	0.003	0.000	0.000	0.000	0.000
64	C	465	ASP	-1	-0.733	-0.856	21.843	0.125	0.125	0.000	0.000	0.000	0.000
65	C	466	LEU	0	-0.002	-0.008	21.626	0.008	0.008	0.000	0.000	0.000	0.000
66	C	467	LYS	1	0.823	0.896	24.518	-0.087	-0.087	0.000	0.000	0.000	0.000
67	C	468	ALA	0	-0.041	-0.002	27.072	-0.004	-0.004	0.000	0.000	0.000	0.000
68	C	469	ARG	1	0.760	0.862	25.095	-0.165	-0.165	0.000	0.000	0.000	0.000
69	C	470	GLY	0	-0.011	0.009	29.129	0.006	0.006	0.000	0.000	0.000	0.000
70	C	471	PHE	0	-0.078	-0.044	26.809	0.005	0.005	0.000	0.000	0.000	0.000
71	C	472	SER	0	-0.052	-0.055	27.367	-0.003	-0.003	0.000	0.000	0.000	0.000
72	C	473	ASP	-1	-0.729	-0.879	23.693	0.123	0.123	0.000	0.000	0.000	0.000
73	C	474	GLU	-1	-0.846	-0.898	24.487	0.132	0.132	0.000	0.000	0.000	0.000
74	C	475	ARG	1	0.845	0.931	26.796	-0.151	-0.151	0.000	0.000	0.000	0.000
75	C	476	VAL	0	-0.006	-0.002	20.239	0.018	0.018	0.000	0.000	0.000	0.000
76	C	477	ILE	0	-0.003	0.013	20.608	-0.017	-0.017	0.000	0.000	0.000	0.000
77	C	478	PRO	0	0.003	-0.014	20.486	0.017	0.017	0.000	0.000	0.000	0.000
78	C	479	GLY	0	0.026	0.012	18.006	0.033	0.033	0.000	0.000	0.000	0.000
79	C	480	ILE	0	-0.061	-0.010	15.789	0.053	0.053	0.000	0.000	0.000	0.000
80	C	481	SER	0	-0.017	0.004	14.423	-0.095	-0.095	0.000	0.000	0.000	0.000
81	C	482	VAL	0	-0.020	-0.010	16.190	0.025	0.025	0.000	0.000	0.000	0.000
82	C	483	VAL	0	0.011	0.014	14.333	-0.037	-0.037	0.000	0.000	0.000	0.000
83	C	484	ASP	-1	-0.812	-0.918	17.656	-0.080	-0.080	0.000	0.000	0.000	0.000
84	C	485	TYR	0	0.029	-0.013	17.827	-0.006	-0.006	0.000	0.000	0.000	0.000
85	C	486	ALA	0	-0.008	0.006	17.620	-0.036	-0.036	0.000	0.000	0.000	0.000
86	C	487	GLY	0	0.073	0.033	15.505	-0.059	-0.059	0.000	0.000	0.000	0.000
87	C	488	PHE	0	-0.074	-0.038	13.426	-0.013	-0.013	0.000	0.000	0.000	0.000
88	C	489	VAL	0	-0.004	-0.014	12.804	-0.052	-0.052	0.000	0.000	0.000	0.000
89	C	490	ASP	-1	-0.849	-0.909	12.493	-0.654	-0.654	0.000	0.000	0.000	0.000
90	C	491	LEU	0	-0.011	-0.004	8.979	-0.170	-0.170	0.000	0.000	0.000	0.000
91	C	492	THR	0	-0.140	-0.094	7.951	-0.255	-0.255	0.000	0.000	0.000	0.000
92	C	493	THR	0	-0.035	-0.011	8.231	-0.256	-0.256	0.000	0.000	0.000	0.000
93	C	494	GLU	-1	-0.999	-0.981	7.292	-1.073	-1.073	0.000	0.000	0.000	0.000
94	C	495	CYS	0	-0.115	-0.046	3.624	-0.685	-0.236	0.007	-0.097	-0.359	0.000
95	C	496	ASP	-1	-0.795	-0.869	1.663	-36.500	-39.660	19.317	-9.563	-6.594	-0.089
96	C	497	THR	0	-0.093	-0.058	3.804	2.229	2.436	0.003	-0.011	-0.199	0.000
97	C	498	VAL	0	0.029	0.024	6.241	0.350	0.350	0.000	0.000	0.000	0.000
98	C	499	GLN	0	-0.015	-0.011	8.966	0.312	0.312	0.000	0.000	0.000	0.000
99	C	500	ALA	0	-0.002	0.002	10.619	0.127	0.127	0.000	0.000	0.000	0.000
100	C	501	TRP	0	-0.031	-0.025	10.886	-0.133	-0.133	0.000	0.000	0.000	0.000
101	C	502	LEU	0	-0.021	-0.002	15.905	-0.060	-0.060	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:402:SER)