FMO DATABASE

FMODB ID: MN4RZ

Calculation Name: 5HJZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HJZ

Chain ID: A

ChEMBL ID:

UniProt ID: P71650

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	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	115
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-882957.370359
FMO2-HF: Nuclear repulsion	839565.461973
FMO2-HF: Total energy	-43391.908387
FMO2-MP2: Total energy	-43519.931095

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:2:MET)

Summations of interaction energy for fragment #1(A:2:MET)

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.
-19.006	-10.056	23.249	-9.743	-22.46	-0.048

Interaction energy analysis for fragmet #1(A:2:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : 0.028

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	4	ARG	1	0.787	0.857	3.799	-1.633	1.412	-0.030	-1.600	-1.416	0.007
4	A	5	GLY	0	-0.025	-0.017	6.040	0.251	0.251	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.836	-0.914	2.426	-7.412	-4.575	2.324	-2.645	-2.516	-0.028
6	A	7	ILE	0	-0.020	-0.024	5.853	-0.106	-0.106	0.000	0.000	0.000	0.000
7	A	8	TRP	0	0.020	-0.024	2.756	-2.707	0.123	1.183	-1.110	-2.903	-0.011
8	A	9	GLN	0	-0.012	-0.007	6.539	0.030	0.030	0.000	0.000	0.000	0.000
9	A	10	VAL	0	-0.027	-0.019	7.074	-0.042	-0.042	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.800	-0.899	9.773	-0.075	-0.075	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.040	-0.004	11.072	0.016	0.016	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.791	-0.855	13.866	-0.098	-0.098	0.000	0.000	0.000	0.000
13	A	14	PRO	0	-0.041	-0.027	15.795	0.006	0.006	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.029	0.006	18.276	0.002	0.002	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.904	0.944	19.786	0.043	0.043	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.017	0.002	22.300	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	18	SER	0	-0.010	-0.014	23.174	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.863	-0.906	18.168	-0.101	-0.101	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.021	-0.016	15.719	0.003	0.003	0.000	0.000	0.000	0.000
20	A	21	ASN	0	0.015	-0.002	16.605	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	22	ASN	0	-0.040	-0.010	17.023	-0.042	-0.042	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.034	-0.034	14.268	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.808	0.918	13.276	0.301	0.301	0.000	0.000	0.000	0.000
24	A	25	PRO	0	0.045	0.015	10.575	-0.078	-0.078	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.020	-0.008	8.315	0.092	0.092	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.012	0.012	7.376	-0.275	-0.275	0.000	0.000	0.000	0.000
27	A	28	VAL	0	-0.010	0.016	2.383	-0.686	0.307	0.851	-0.396	-1.448	-0.001
28	A	29	VAL	0	0.050	0.009	5.729	0.125	0.125	0.000	0.000	0.000	0.000
29	A	30	SER	0	0.007	0.014	4.754	-0.007	0.075	-0.001	-0.004	-0.077	0.000
30	A	31	ASN	0	0.023	0.007	6.226	-0.256	-0.256	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.669	-0.852	5.701	-2.000	-2.000	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.930	0.988	7.041	0.083	0.083	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.005	0.007	7.722	0.169	0.169	0.000	0.000	0.000	0.000
34	A	35	ASN	0	0.043	0.028	2.911	-0.263	1.291	0.692	-0.525	-1.722	0.001
35	A	36	ALA	0	-0.005	-0.008	3.954	0.849	1.759	0.147	-0.229	-0.829	-0.004
36	A	37	THR	0	-0.097	-0.059	6.190	-0.181	-0.181	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.013	0.001	4.225	-0.624	-0.339	0.016	-0.059	-0.242	0.000
38	A	39	THR	0	-0.022	-0.010	2.366	-2.040	-2.088	3.364	-0.773	-2.543	-0.002
39	A	40	ARG	1	0.950	0.984	4.215	-1.165	-1.057	0.000	-0.027	-0.081	0.000
40	A	41	LEU	0	-0.068	-0.036	7.962	-0.215	-0.215	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.048	0.041	7.097	-0.133	-0.133	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.950	0.980	7.922	-0.675	-0.675	0.000	0.000	0.000	0.000
43	A	44	GLY	0	-0.001	0.001	7.529	0.238	0.238	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.027	-0.017	6.967	-0.059	-0.059	0.000	0.000	0.000	0.000
45	A	46	ILE	0	0.015	0.006	2.153	0.697	-2.582	9.662	-1.589	-4.794	-0.004
46	A	47	THR	0	0.014	-0.002	5.623	-0.488	-0.488	0.000	0.000	0.000	0.000
47	A	48	VAL	0	0.003	0.006	5.151	-0.360	-0.360	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.018	0.006	7.818	0.196	0.196	0.000	0.000	0.000	0.000
49	A	50	PRO	0	0.014	0.015	11.141	-0.094	-0.094	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.034	0.023	12.129	0.028	0.028	0.000	0.000	0.000	0.000
51	A	52	THR	0	-0.028	-0.014	14.680	0.034	0.034	0.000	0.000	0.000	0.000
52	A	53	SER	0	0.090	0.034	18.255	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	54	ASN	0	-0.054	-0.017	20.692	0.016	0.016	0.000	0.000	0.000	0.000
54	A	55	ILE	0	0.077	0.018	21.645	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.014	0.008	24.233	0.006	0.006	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.934	0.966	26.436	0.127	0.127	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.033	0.019	22.302	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	59	TYR	0	-0.021	-0.002	23.878	0.013	0.013	0.000	0.000	0.000	0.000
59	A	60	PRO	0	0.057	0.018	23.462	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	61	PHE	0	0.018	0.023	20.833	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	62	GLN	0	-0.025	-0.027	19.093	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	63	VAL	0	0.015	0.023	16.752	0.013	0.013	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.008	0.000	17.921	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.055	-0.037	13.367	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	66	SER	0	0.022	0.011	17.504	0.037	0.037	0.000	0.000	0.000	0.000
66	A	67	ALA	0	-0.032	-0.007	17.687	-0.035	-0.035	0.000	0.000	0.000	0.000
67	A	68	THR	0	0.009	0.012	15.550	0.016	0.016	0.000	0.000	0.000	0.000
68	A	69	THR	0	-0.117	-0.061	18.099	0.026	0.026	0.000	0.000	0.000	0.000
69	A	70	THR	0	0.042	0.008	14.609	0.023	0.023	0.000	0.000	0.000	0.000
70	A	71	GLY	0	-0.004	0.018	13.514	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.027	-0.011	12.969	0.026	0.026	0.000	0.000	0.000	0.000
72	A	73	GLN	0	0.039	-0.006	15.547	0.016	0.016	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.005	-0.006	18.767	0.024	0.024	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.811	-0.886	18.932	-0.256	-0.256	0.000	0.000	0.000	0.000
75	A	76	CYS	0	-0.120	-0.065	16.785	0.009	0.009	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.837	0.926	18.260	0.201	0.201	0.000	0.000	0.000	0.000
77	A	78	ALA	0	-0.009	-0.009	14.033	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	79	GLN	0	-0.081	-0.064	15.605	0.030	0.030	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.072	0.033	15.233	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.746	-0.876	16.321	-0.214	-0.214	0.000	0.000	0.000	0.000
81	A	82	GLN	0	-0.080	-0.042	15.718	0.022	0.022	0.000	0.000	0.000	0.000
82	A	83	ILE	0	-0.050	-0.010	11.843	-0.029	-0.029	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.939	0.966	11.279	0.212	0.212	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.027	-0.028	9.090	-0.103	-0.103	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.026	-0.012	6.369	0.001	0.001	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.060	0.023	6.854	0.255	0.255	0.000	0.000	0.000	0.000
87	A	88	THR	0	0.023	-0.010	2.556	-0.825	-0.254	0.707	-0.197	-1.081	-0.001
88	A	89	GLU	-1	-0.927	-0.953	4.312	-0.317	-0.226	-0.001	-0.003	-0.088	0.000
89	A	90	ARG	1	0.849	0.902	6.942	0.123	0.123	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.056	-0.020	2.278	-0.412	-1.441	4.335	-0.586	-2.720	-0.005
91	A	92	LEU	0	-0.001	0.005	6.120	0.268	0.268	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.959	0.962	8.853	0.303	0.303	0.000	0.000	0.000	0.000
93	A	94	PRO	0	0.021	0.036	6.154	-0.251	-0.251	0.000	0.000	0.000	0.000
94	A	95	ILE	0	-0.069	-0.035	7.616	0.108	0.108	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.068	0.023	8.447	0.132	0.132	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.824	0.935	7.816	0.947	0.947	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.025	0.034	9.570	0.149	0.149	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.007	-0.039	12.110	-0.036	-0.036	0.000	0.000	0.000	0.000
99	A	100	ALA	0	0.024	-0.009	14.519	-0.038	-0.038	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.017	0.011	15.913	0.011	0.011	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.748	-0.854	15.229	-0.437	-0.437	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.036	-0.022	10.808	-0.032	-0.032	0.000	0.000	0.000	0.000
103	A	104	ALA	0	0.026	0.012	14.169	0.018	0.018	0.000	0.000	0.000	0.000
104	A	105	GLN	0	0.013	0.003	17.341	0.037	0.037	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.003	0.000	11.848	0.019	0.019	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.805	-0.883	13.820	-0.461	-0.461	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.839	-0.901	16.122	-0.179	-0.179	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.017	0.002	17.670	0.027	0.027	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.031	-0.029	12.603	0.020	0.020	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.827	0.902	17.218	0.238	0.238	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.008	0.005	19.921	0.022	0.022	0.000	0.000	0.000	0.000
112	A	113	HIS	0	-0.048	-0.019	17.892	0.026	0.026	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.078	-0.046	16.054	0.014	0.014	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.916	-0.942	20.741	-0.063	-0.063	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.106	-0.044	18.291	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:MET)