FMO DATABASE

FMODB ID: R5MZ8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-735919.230081
FMO2-HF: Nuclear repulsion	697817.939817
FMO2-HF: Total energy	-38101.290264
FMO2-MP2: Total energy	-38213.689036

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.
-33.244	-24.426	6.785	-7.787	-7.816	-0.065

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 : -0.035 / q_NPA : -0.020

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	0.046	0.017	3.804	-0.111	1.327	-0.025	-0.664	-0.748	0.002
4	C	405	HIS	0	-0.005	-0.004	6.469	-1.026	-1.026	0.000	0.000	0.000	0.000
5	C	406	THR	0	0.012	0.011	9.608	-0.140	-0.140	0.000	0.000	0.000	0.000
6	C	407	VAL	0	0.023	-0.001	12.964	0.021	0.021	0.000	0.000	0.000	0.000
7	C	408	ASN	0	0.042	0.014	16.109	0.013	0.013	0.000	0.000	0.000	0.000
8	C	409	LYS	1	0.898	0.945	19.427	-0.324	-0.324	0.000	0.000	0.000	0.000
9	C	410	SER	0	0.062	0.038	21.315	0.045	0.045	0.000	0.000	0.000	0.000
10	C	411	PRO	0	0.020	0.009	21.418	0.008	0.008	0.000	0.000	0.000	0.000
11	C	412	PHE	0	-0.051	-0.035	23.080	0.000	0.000	0.000	0.000	0.000	0.000
12	C	413	GLU	-1	-0.935	-0.956	26.012	0.226	0.226	0.000	0.000	0.000	0.000
13	C	414	ARG	1	0.913	0.950	22.682	-0.288	-0.288	0.000	0.000	0.000	0.000
14	C	415	ASN	0	0.056	0.030	21.990	0.000	0.000	0.000	0.000	0.000	0.000
15	C	416	SER	0	-0.018	-0.041	18.307	0.044	0.044	0.000	0.000	0.000	0.000
16	C	417	LEU	0	0.053	0.034	16.055	0.092	0.092	0.000	0.000	0.000	0.000
17	C	418	GLU	-1	-0.895	-0.959	16.407	0.635	0.635	0.000	0.000	0.000	0.000
18	C	419	SER	0	-0.044	-0.021	16.818	0.052	0.052	0.000	0.000	0.000	0.000
19	C	420	CYS	0	-0.022	0.010	11.363	0.131	0.131	0.000	0.000	0.000	0.000
20	C	421	LEU	0	0.007	-0.013	12.021	0.301	0.301	0.000	0.000	0.000	0.000
21	C	422	LYS	1	0.894	0.970	13.370	-0.728	-0.728	0.000	0.000	0.000	0.000
22	C	423	PHE	0	-0.047	-0.043	11.196	-0.086	-0.086	0.000	0.000	0.000	0.000
23	C	424	ALA	0	-0.019	0.025	8.040	0.424	0.424	0.000	0.000	0.000	0.000
24	C	425	THR	0	0.014	-0.009	4.967	-0.553	-0.553	0.000	0.000	0.000	0.000
25	C	426	GLU	-1	-0.923	-0.976	6.271	2.433	2.433	0.000	0.000	0.000	0.000
26	C	427	GLY	0	-0.009	0.004	4.830	0.613	0.613	0.000	0.000	0.000	0.000
27	C	428	ALA	0	-0.076	-0.017	3.849	0.070	0.539	0.007	-0.127	-0.350	0.001
28	C	429	SER	0	0.029	0.008	4.858	-2.495	-2.384	-0.001	-0.015	-0.096	0.000
29	C	430	VAL	0	-0.024	-0.012	6.888	0.186	0.186	0.000	0.000	0.000	0.000
30	C	431	LEU	0	0.005	0.012	10.208	-0.188	-0.188	0.000	0.000	0.000	0.000
31	C	432	LEU	0	-0.048	-0.020	12.777	0.012	0.012	0.000	0.000	0.000	0.000
32	C	433	PHE	0	0.048	-0.022	16.275	-0.071	-0.071	0.000	0.000	0.000	0.000
33	C	434	GLU	-1	-0.885	-0.955	18.806	0.222	0.222	0.000	0.000	0.000	0.000
34	C	435	ASP	-1	-0.876	-0.958	22.306	0.216	0.216	0.000	0.000	0.000	0.000
35	C	436	GLY	0	-0.038	-0.011	19.503	0.014	0.014	0.000	0.000	0.000	0.000
36	C	437	ILE	0	-0.026	0.001	19.773	0.039	0.039	0.000	0.000	0.000	0.000
37	C	438	TYR	0	-0.019	-0.013	21.412	-0.002	-0.002	0.000	0.000	0.000	0.000
38	C	439	ALA	0	-0.035	-0.018	19.573	-0.008	-0.008	0.000	0.000	0.000	0.000
39	C	440	ALA	0	0.018	0.009	19.281	0.028	0.028	0.000	0.000	0.000	0.000
40	C	441	LEU	0	-0.042	-0.002	20.737	-0.024	-0.024	0.000	0.000	0.000	0.000
41	C	442	ALA	0	0.020	0.005	24.443	0.021	0.021	0.000	0.000	0.000	0.000
42	C	443	GLY	0	-0.034	-0.029	26.012	-0.021	-0.021	0.000	0.000	0.000	0.000
43	C	444	THR	0	-0.056	-0.012	25.072	-0.005	-0.005	0.000	0.000	0.000	0.000
44	C	445	ARG	1	0.947	0.957	27.485	-0.306	-0.306	0.000	0.000	0.000	0.000
45	C	446	VAL	0	0.020	0.005	22.440	0.008	0.008	0.000	0.000	0.000	0.000
46	C	447	GLU	-1	-0.810	-0.883	22.340	0.361	0.361	0.000	0.000	0.000	0.000
47	C	448	SER	0	0.006	-0.001	22.272	0.028	0.028	0.000	0.000	0.000	0.000
48	C	449	GLN	0	0.004	0.004	19.821	-0.032	-0.032	0.000	0.000	0.000	0.000
49	C	450	VAL	0	-0.017	-0.002	17.436	0.097	0.097	0.000	0.000	0.000	0.000
50	C	451	THR	0	0.011	-0.019	17.482	0.058	0.058	0.000	0.000	0.000	0.000
51	C	452	GLU	-1	-0.925	-0.966	18.240	0.665	0.665	0.000	0.000	0.000	0.000
52	C	453	ALA	0	-0.056	-0.016	13.831	0.088	0.088	0.000	0.000	0.000	0.000
53	C	454	LEU	0	-0.009	-0.012	13.274	0.185	0.185	0.000	0.000	0.000	0.000
54	C	455	GLY	0	-0.022	0.008	14.247	-0.022	-0.022	0.000	0.000	0.000	0.000
55	C	456	LYS	1	0.887	0.959	10.187	-1.836	-1.836	0.000	0.000	0.000	0.000
56	C	457	LEU	0	-0.072	-0.029	8.061	0.440	0.440	0.000	0.000	0.000	0.000
57	C	458	LYS	1	0.979	1.007	6.887	-0.846	-0.846	0.000	0.000	0.000	0.000
58	C	459	LEU	0	0.001	-0.005	9.742	0.155	0.155	0.000	0.000	0.000	0.000
59	C	460	TYR	0	0.037	0.014	9.027	-0.206	-0.206	0.000	0.000	0.000	0.000
60	C	461	VAL	0	0.020	0.010	13.920	0.058	0.058	0.000	0.000	0.000	0.000
61	C	462	LEU	0	-0.001	0.006	17.171	-0.054	-0.054	0.000	0.000	0.000	0.000
62	C	463	GLY	0	0.055	0.015	18.876	0.004	0.004	0.000	0.000	0.000	0.000
63	C	464	PRO	0	-0.044	-0.034	21.157	0.001	0.001	0.000	0.000	0.000	0.000
64	C	465	ASP	-1	-0.710	-0.848	21.864	0.144	0.144	0.000	0.000	0.000	0.000
65	C	466	LEU	0	0.002	-0.003	21.686	0.006	0.006	0.000	0.000	0.000	0.000
66	C	467	LYS	1	0.934	0.964	24.545	-0.073	-0.073	0.000	0.000	0.000	0.000
67	C	468	ALA	0	-0.050	-0.009	27.097	-0.005	-0.005	0.000	0.000	0.000	0.000
68	C	469	ARG	1	0.759	0.880	25.292	-0.178	-0.178	0.000	0.000	0.000	0.000
69	C	470	GLY	0	-0.010	0.012	29.159	0.005	0.005	0.000	0.000	0.000	0.000
70	C	471	PHE	0	-0.072	-0.040	26.763	0.003	0.003	0.000	0.000	0.000	0.000
71	C	472	SER	0	0.029	-0.022	27.393	-0.003	-0.003	0.000	0.000	0.000	0.000
72	C	473	ASP	-1	-0.816	-0.927	23.867	0.123	0.123	0.000	0.000	0.000	0.000
73	C	474	GLU	-1	-0.954	-0.955	24.515	0.126	0.126	0.000	0.000	0.000	0.000
74	C	475	ARG	1	0.840	0.931	26.807	-0.153	-0.153	0.000	0.000	0.000	0.000
75	C	476	VAL	0	0.006	0.004	20.202	0.018	0.018	0.000	0.000	0.000	0.000
76	C	477	ILE	0	-0.017	0.005	20.587	-0.019	-0.019	0.000	0.000	0.000	0.000
77	C	478	PRO	0	-0.005	-0.015	20.523	0.016	0.016	0.000	0.000	0.000	0.000
78	C	479	GLY	0	0.035	0.014	18.037	0.030	0.030	0.000	0.000	0.000	0.000
79	C	480	ILE	0	-0.063	-0.008	15.839	0.049	0.049	0.000	0.000	0.000	0.000
80	C	481	SER	0	-0.018	-0.001	14.494	-0.089	-0.089	0.000	0.000	0.000	0.000
81	C	482	VAL	0	-0.004	-0.001	16.213	0.032	0.032	0.000	0.000	0.000	0.000
82	C	483	VAL	0	0.011	0.017	14.297	-0.038	-0.038	0.000	0.000	0.000	0.000
83	C	484	ASP	-1	-0.844	-0.926	17.665	-0.057	-0.057	0.000	0.000	0.000	0.000
84	C	485	TYR	0	0.026	-0.027	17.829	-0.004	-0.004	0.000	0.000	0.000	0.000
85	C	486	ALA	0	-0.003	0.014	17.614	-0.027	-0.027	0.000	0.000	0.000	0.000
86	C	487	GLY	0	0.085	0.036	15.494	-0.056	-0.056	0.000	0.000	0.000	0.000
87	C	488	PHE	0	-0.084	-0.041	13.136	-0.016	-0.016	0.000	0.000	0.000	0.000
88	C	489	VAL	0	0.003	-0.010	12.798	-0.037	-0.037	0.000	0.000	0.000	0.000
89	C	490	ASP	-1	-0.849	-0.903	12.479	-0.608	-0.608	0.000	0.000	0.000	0.000
90	C	491	LEU	0	-0.002	0.000	8.787	-0.168	-0.168	0.000	0.000	0.000	0.000
91	C	492	THR	0	-0.157	-0.103	7.937	-0.244	-0.244	0.000	0.000	0.000	0.000
92	C	493	THR	0	-0.061	-0.023	8.226	-0.217	-0.217	0.000	0.000	0.000	0.000
93	C	494	GLU	-1	-0.976	-0.978	7.364	-1.093	-1.093	0.000	0.000	0.000	0.000
94	C	495	CYS	0	-0.108	-0.040	3.597	-0.774	-0.319	0.009	-0.102	-0.362	0.000
95	C	496	ASP	-1	-0.807	-0.892	2.048	-30.999	-24.875	6.792	-6.861	-6.054	-0.068
96	C	497	THR	0	-0.101	-0.060	3.819	2.030	2.251	0.003	-0.018	-0.206	0.000
97	C	498	VAL	0	0.035	0.026	6.241	0.344	0.344	0.000	0.000	0.000	0.000
98	C	499	GLN	0	-0.021	-0.017	8.966	0.191	0.191	0.000	0.000	0.000	0.000
99	C	500	ALA	0	0.007	0.002	10.619	0.088	0.088	0.000	0.000	0.000	0.000
100	C	501	TRP	0	-0.050	-0.030	10.949	-0.153	-0.153	0.000	0.000	0.000	0.000
101	C	502	LEU	0	-0.021	0.004	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)