FMO DATABASE

FMODB ID: R1JZ8

Calculation Name: 2HY5-C-Xray311

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	102
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-740187.031189
FMO2-HF: Nuclear repulsion	701934.598264
FMO2-HF: Total energy	-38252.432925
FMO2-MP2: Total energy	-38365.255308

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:401:ACE )

Summations of interaction energy for fragment #1(C:401:ACE )

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.
-1.798	1.049	0.475	-1.553	-1.767	-0.006

Interaction energy analysis for fragmet #1(C:401:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.015

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	C	403	ILE	0	0.011	0.011	3.724	0.850	2.024	-0.003	-0.566	-0.605	-0.001
4	C	404	LEU	0	0.047	0.017	5.742	-0.031	-0.031	0.000	0.000	0.000	0.000
5	C	405	HIS	0	-0.008	-0.005	5.872	0.058	0.058	0.000	0.000	0.000	0.000
6	C	406	THR	0	0.004	0.007	10.305	-0.013	-0.013	0.000	0.000	0.000	0.000
7	C	407	VAL	0	0.028	0.004	14.025	0.039	0.039	0.000	0.000	0.000	0.000
8	C	408	ASN	0	0.045	0.015	16.505	-0.001	-0.001	0.000	0.000	0.000	0.000
9	C	409	LYS	1	0.930	0.962	20.078	0.008	0.008	0.000	0.000	0.000	0.000
10	C	410	SER	0	0.043	0.027	21.171	0.004	0.004	0.000	0.000	0.000	0.000
11	C	411	PRO	0	0.022	0.011	20.642	0.007	0.007	0.000	0.000	0.000	0.000
12	C	412	PHE	0	-0.061	-0.041	22.342	0.008	0.008	0.000	0.000	0.000	0.000
13	C	413	GLU	-1	-0.944	-0.962	25.408	0.019	0.019	0.000	0.000	0.000	0.000
14	C	414	ARG	1	0.924	0.957	22.222	-0.017	-0.017	0.000	0.000	0.000	0.000
15	C	415	ASN	0	0.044	0.022	21.096	-0.009	-0.009	0.000	0.000	0.000	0.000
16	C	416	SER	0	-0.038	-0.067	18.019	0.022	0.022	0.000	0.000	0.000	0.000
17	C	417	LEU	0	0.037	0.023	15.180	0.015	0.015	0.000	0.000	0.000	0.000
18	C	418	GLU	-1	-0.906	-0.965	15.336	0.118	0.118	0.000	0.000	0.000	0.000
19	C	419	SER	0	-0.046	-0.021	15.589	0.035	0.035	0.000	0.000	0.000	0.000
20	C	420	CYS	0	-0.018	0.013	10.804	0.047	0.047	0.000	0.000	0.000	0.000
21	C	421	LEU	0	-0.003	-0.018	10.735	0.075	0.075	0.000	0.000	0.000	0.000
22	C	422	LYS	1	0.892	0.970	11.496	-0.214	-0.214	0.000	0.000	0.000	0.000
23	C	423	PHE	0	-0.047	-0.043	10.059	0.046	0.046	0.000	0.000	0.000	0.000
24	C	424	ALA	0	-0.015	0.027	6.648	0.222	0.222	0.000	0.000	0.000	0.000
25	C	425	THR	0	0.001	-0.017	2.511	-0.832	-0.494	0.235	-0.260	-0.312	-0.001
26	C	426	GLU	-1	-0.923	-0.977	4.176	0.148	0.133	0.001	-0.057	0.071	0.000
27	C	427	GLY	0	-0.002	0.005	3.098	0.294	1.361	0.220	-0.530	-0.756	-0.004
28	C	428	ALA	0	-0.088	-0.021	3.305	-1.236	-1.030	0.021	-0.125	-0.102	0.000
29	C	429	SER	0	0.033	0.009	4.312	0.275	0.352	0.001	-0.015	-0.063	0.000
30	C	430	VAL	0	-0.018	-0.009	7.953	0.072	0.072	0.000	0.000	0.000	0.000
31	C	431	LEU	0	0.003	0.010	10.824	-0.005	-0.005	0.000	0.000	0.000	0.000
32	C	432	LEU	0	-0.047	-0.017	14.198	0.030	0.030	0.000	0.000	0.000	0.000
33	C	433	PHE	0	0.039	-0.026	17.365	-0.013	-0.013	0.000	0.000	0.000	0.000
34	C	434	GLU	-1	-0.882	-0.953	20.284	-0.035	-0.035	0.000	0.000	0.000	0.000
35	C	435	ASP	-1	-0.877	-0.957	23.652	-0.019	-0.019	0.000	0.000	0.000	0.000
36	C	436	GLY	0	-0.025	-0.003	19.994	0.009	0.009	0.000	0.000	0.000	0.000
37	C	437	ILE	0	-0.033	-0.003	20.497	0.003	0.003	0.000	0.000	0.000	0.000
38	C	438	TYR	0	-0.026	-0.017	22.161	0.001	0.001	0.000	0.000	0.000	0.000
39	C	439	ALA	0	-0.030	-0.015	19.347	0.005	0.005	0.000	0.000	0.000	0.000
40	C	440	ALA	0	0.016	0.007	19.756	0.004	0.004	0.000	0.000	0.000	0.000
41	C	441	LEU	0	-0.040	-0.002	20.869	-0.004	-0.004	0.000	0.000	0.000	0.000
42	C	442	ALA	0	0.020	0.005	24.491	0.008	0.008	0.000	0.000	0.000	0.000
43	C	443	GLY	0	-0.037	-0.031	25.691	-0.001	-0.001	0.000	0.000	0.000	0.000
44	C	444	THR	0	-0.055	-0.012	24.291	0.007	0.007	0.000	0.000	0.000	0.000
45	C	445	ARG	1	0.943	0.955	26.234	-0.038	-0.038	0.000	0.000	0.000	0.000
46	C	446	VAL	0	0.023	0.007	21.184	0.007	0.007	0.000	0.000	0.000	0.000
47	C	447	GLU	-1	-0.812	-0.884	20.989	0.018	0.018	0.000	0.000	0.000	0.000
48	C	448	SER	0	0.005	-0.002	20.842	-0.001	-0.001	0.000	0.000	0.000	0.000
49	C	449	GLN	0	0.005	0.004	18.129	-0.003	-0.003	0.000	0.000	0.000	0.000
50	C	450	VAL	0	-0.011	0.000	16.536	0.018	0.018	0.000	0.000	0.000	0.000
51	C	451	THR	0	0.006	-0.021	16.101	-0.007	-0.007	0.000	0.000	0.000	0.000
52	C	452	GLU	-1	-0.927	-0.968	16.253	0.146	0.146	0.000	0.000	0.000	0.000
53	C	453	ALA	0	-0.052	-0.014	12.311	0.029	0.029	0.000	0.000	0.000	0.000
54	C	454	LEU	0	-0.011	-0.011	11.713	0.009	0.009	0.000	0.000	0.000	0.000
55	C	455	GLY	0	-0.021	0.008	13.096	-0.028	-0.028	0.000	0.000	0.000	0.000
56	C	456	LYS	1	0.881	0.956	8.221	-0.431	-0.431	0.000	0.000	0.000	0.000
57	C	457	LEU	0	-0.069	-0.029	6.543	0.063	0.063	0.000	0.000	0.000	0.000
58	C	458	LYS	1	0.976	1.006	8.123	0.804	0.804	0.000	0.000	0.000	0.000
59	C	459	LEU	0	0.004	-0.003	10.380	-0.029	-0.029	0.000	0.000	0.000	0.000
60	C	460	TYR	0	0.040	0.013	10.936	0.017	0.017	0.000	0.000	0.000	0.000
61	C	461	VAL	0	0.017	0.010	15.412	0.022	0.022	0.000	0.000	0.000	0.000
62	C	462	LEU	0	-0.004	0.004	18.668	-0.009	-0.009	0.000	0.000	0.000	0.000
63	C	463	GLY	0	0.061	0.016	20.957	0.016	0.016	0.000	0.000	0.000	0.000
64	C	464	PRO	0	-0.048	-0.036	23.657	0.012	0.012	0.000	0.000	0.000	0.000
65	C	465	ASP	-1	-0.712	-0.848	23.702	-0.062	-0.062	0.000	0.000	0.000	0.000
66	C	466	LEU	0	0.006	-0.002	22.997	0.010	0.010	0.000	0.000	0.000	0.000
67	C	467	LYS	1	0.929	0.962	26.052	0.084	0.084	0.000	0.000	0.000	0.000
68	C	468	ALA	0	-0.047	-0.008	28.965	0.005	0.005	0.000	0.000	0.000	0.000
69	C	469	ARG	1	0.757	0.881	26.729	0.045	0.045	0.000	0.000	0.000	0.000
70	C	470	GLY	0	-0.013	0.010	30.411	0.004	0.004	0.000	0.000	0.000	0.000
71	C	471	PHE	0	-0.073	-0.041	27.840	0.004	0.004	0.000	0.000	0.000	0.000
72	C	472	SER	0	0.031	-0.023	28.858	-0.003	-0.003	0.000	0.000	0.000	0.000
73	C	473	ASP	-1	-0.815	-0.926	25.483	-0.078	-0.078	0.000	0.000	0.000	0.000
74	C	474	GLU	-1	-0.960	-0.957	25.655	-0.056	-0.056	0.000	0.000	0.000	0.000
75	C	475	ARG	1	0.839	0.931	27.756	0.029	0.029	0.000	0.000	0.000	0.000
76	C	476	VAL	0	0.008	0.006	21.070	0.007	0.007	0.000	0.000	0.000	0.000
77	C	477	ILE	0	-0.015	0.006	20.317	0.002	0.002	0.000	0.000	0.000	0.000
78	C	478	PRO	0	-0.009	-0.017	20.764	-0.012	-0.012	0.000	0.000	0.000	0.000
79	C	479	GLY	0	0.033	0.013	18.073	0.010	0.010	0.000	0.000	0.000	0.000
80	C	480	ILE	0	-0.060	-0.006	16.506	-0.023	-0.023	0.000	0.000	0.000	0.000
81	C	481	SER	0	-0.019	-0.002	16.367	0.003	0.003	0.000	0.000	0.000	0.000
82	C	482	VAL	0	-0.006	-0.001	17.982	-0.007	-0.007	0.000	0.000	0.000	0.000
83	C	483	VAL	0	0.013	0.017	17.092	-0.008	-0.008	0.000	0.000	0.000	0.000
84	C	484	ASP	-1	-0.846	-0.927	20.338	-0.131	-0.131	0.000	0.000	0.000	0.000
85	C	485	TYR	0	0.026	-0.026	20.956	-0.012	-0.012	0.000	0.000	0.000	0.000
86	C	486	ALA	0	-0.004	0.014	21.099	-0.012	-0.012	0.000	0.000	0.000	0.000
87	C	487	GLY	0	0.085	0.036	19.103	-0.019	-0.019	0.000	0.000	0.000	0.000
88	C	488	PHE	0	-0.078	-0.038	15.876	-0.031	-0.031	0.000	0.000	0.000	0.000
89	C	489	VAL	0	-0.003	-0.012	16.291	-0.031	-0.031	0.000	0.000	0.000	0.000
90	C	490	ASP	-1	-0.850	-0.904	16.752	-0.296	-0.296	0.000	0.000	0.000	0.000
91	C	491	LEU	0	-0.002	0.000	11.853	-0.064	-0.064	0.000	0.000	0.000	0.000
92	C	492	THR	0	-0.154	-0.101	11.829	-0.096	-0.096	0.000	0.000	0.000	0.000
93	C	493	THR	0	-0.065	-0.025	12.957	-0.009	-0.009	0.000	0.000	0.000	0.000
94	C	494	GLU	-1	-0.977	-0.980	11.513	-0.549	-0.549	0.000	0.000	0.000	0.000
95	C	495	CYS	0	-0.109	-0.039	7.915	-0.263	-0.263	0.000	0.000	0.000	0.000
96	C	496	ASP	-1	-0.802	-0.891	7.026	-1.246	-1.246	0.000	0.000	0.000	0.000
97	C	497	THR	0	-0.109	-0.063	8.353	0.323	0.323	0.000	0.000	0.000	0.000
98	C	498	VAL	0	0.035	0.025	9.080	-0.092	-0.092	0.000	0.000	0.000	0.000
99	C	499	GLN	0	-0.030	-0.022	10.205	0.107	0.107	0.000	0.000	0.000	0.000
100	C	500	ALA	0	0.001	-0.003	11.904	-0.003	-0.003	0.000	0.000	0.000	0.000
101	C	501	TRP	0	-0.075	-0.046	10.811	0.044	0.044	0.000	0.000	0.000	0.000
102	C	502	LEU	-1	-0.867	-0.897	16.059	0.014	0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:401:ACE )