FMO DATABASE

FMODB ID: 98ZL2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-883206.655425
FMO2-HF: Nuclear repulsion	839815.079839
FMO2-HF: Total energy	-43391.575585
FMO2-MP2: Total energy	-43519.654744

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.
-18.427	-7.902	20.462	-9.824	-21.164	-0.053

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 : 0.000 / q_NPA : 0.031

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	0.825	0.885	3.799	-1.870	1.356	-0.030	-1.716	-1.481	0.008
4	A	5	GLY	0	-0.034	-0.018	6.040	0.315	0.315	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.833	-0.913	2.419	-6.583	-3.801	2.271	-2.579	-2.474	-0.027
6	A	7	ILE	0	0.000	-0.014	5.838	-0.171	-0.171	0.000	0.000	0.000	0.000
7	A	8	TRP	0	0.009	-0.028	2.544	-2.742	0.191	1.451	-1.258	-3.127	-0.012
8	A	9	GLN	0	0.001	-0.001	6.598	0.011	0.011	0.000	0.000	0.000	0.000
9	A	10	VAL	0	-0.029	-0.016	7.306	-0.040	-0.040	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.804	-0.895	9.850	-0.094	-0.094	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.045	-0.015	11.288	0.003	0.003	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.786	-0.860	13.983	-0.125	-0.125	0.000	0.000	0.000	0.000
13	A	14	PRO	0	-0.052	-0.041	15.973	0.004	0.004	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.029	0.007	18.372	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.917	0.944	19.849	0.078	0.078	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.009	0.002	22.371	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	18	SER	0	-0.007	-0.014	23.262	0.000	0.000	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.881	-0.912	18.187	-0.146	-0.146	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.019	-0.013	15.796	0.008	0.008	0.000	0.000	0.000	0.000
20	A	21	ASN	0	0.004	-0.002	16.690	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	22	ASN	0	-0.017	-0.002	17.113	-0.046	-0.046	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.052	-0.051	14.233	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.818	0.924	13.368	0.335	0.335	0.000	0.000	0.000	0.000
24	A	25	PRO	0	0.034	0.008	10.617	-0.084	-0.084	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.010	-0.002	8.350	0.085	0.085	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.017	0.014	7.379	-0.268	-0.268	0.000	0.000	0.000	0.000
27	A	28	VAL	0	-0.007	0.019	2.333	-0.705	0.254	0.859	-0.411	-1.407	-0.001
28	A	29	VAL	0	0.051	0.010	5.747	0.176	0.176	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.023	-0.009	4.854	0.087	0.087	0.000	0.000	0.000	0.000
30	A	31	ASN	0	0.041	0.019	6.190	-0.273	-0.273	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.725	-0.892	5.889	-1.746	-1.746	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.933	0.989	6.994	0.149	0.149	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.001	-0.004	7.656	0.193	0.193	0.000	0.000	0.000	0.000
34	A	35	ASN	0	0.045	0.041	2.930	-0.347	1.273	0.633	-0.526	-1.726	0.001
35	A	36	ALA	0	0.000	-0.010	3.901	0.909	1.921	0.180	-0.296	-0.896	-0.005
36	A	37	THR	0	-0.098	-0.053	6.176	-0.145	-0.145	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.010	-0.001	4.329	-0.576	-0.310	0.013	-0.060	-0.219	0.000
38	A	39	THR	0	-0.026	-0.007	2.273	-1.958	-1.881	3.202	-0.774	-2.505	-0.003
39	A	40	ARG	1	0.969	0.988	4.188	-1.181	-1.060	0.000	-0.033	-0.088	0.000
40	A	41	LEU	0	-0.073	-0.038	7.932	-0.208	-0.208	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.047	0.042	7.210	-0.134	-0.134	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.957	0.986	8.073	-0.649	-0.649	0.000	0.000	0.000	0.000
43	A	44	GLY	0	-0.008	-0.004	7.757	0.239	0.239	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.023	-0.014	7.042	-0.039	-0.039	0.000	0.000	0.000	0.000
45	A	46	ILE	0	0.027	0.012	1.922	0.460	-2.050	7.770	-1.387	-3.873	-0.006
46	A	47	THR	0	0.005	0.004	5.613	-0.362	-0.362	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.004	0.001	5.372	-0.388	-0.388	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.021	0.006	7.913	0.214	0.214	0.000	0.000	0.000	0.000
49	A	50	PRO	0	0.006	0.013	11.249	-0.085	-0.085	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.055	0.033	12.372	0.034	0.034	0.000	0.000	0.000	0.000
51	A	52	THR	0	-0.045	-0.020	14.679	0.039	0.039	0.000	0.000	0.000	0.000
52	A	53	SER	0	0.083	0.028	18.263	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	54	ASN	0	-0.035	-0.010	20.710	0.019	0.019	0.000	0.000	0.000	0.000
54	A	55	ILE	0	0.060	0.013	21.684	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.013	0.006	24.229	0.007	0.007	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.925	0.962	26.403	0.143	0.143	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.028	0.010	22.435	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	59	TYR	0	-0.032	-0.011	23.852	0.014	0.014	0.000	0.000	0.000	0.000
59	A	60	PRO	0	0.052	0.016	23.415	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	61	PHE	0	0.013	0.025	20.780	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	62	GLN	0	-0.034	-0.043	19.049	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	63	VAL	0	0.020	0.028	16.698	0.016	0.016	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.017	-0.006	17.893	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.068	-0.040	13.299	-0.024	-0.024	0.000	0.000	0.000	0.000
65	A	66	SER	0	0.029	0.015	17.495	0.036	0.036	0.000	0.000	0.000	0.000
66	A	67	ALA	0	-0.029	-0.003	17.702	-0.031	-0.031	0.000	0.000	0.000	0.000
67	A	68	THR	0	0.019	0.023	15.563	0.015	0.015	0.000	0.000	0.000	0.000
68	A	69	THR	0	-0.106	-0.066	18.181	0.028	0.028	0.000	0.000	0.000	0.000
69	A	70	THR	0	-0.013	-0.009	14.637	0.011	0.011	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.026	0.023	13.573	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.022	-0.012	12.860	0.024	0.024	0.000	0.000	0.000	0.000
72	A	73	GLN	0	0.046	0.004	15.590	0.017	0.017	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.005	-0.004	18.802	0.024	0.024	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.810	-0.891	18.959	-0.253	-0.253	0.000	0.000	0.000	0.000
75	A	76	CYS	0	-0.133	-0.072	16.787	0.007	0.007	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.871	0.968	18.266	0.219	0.219	0.000	0.000	0.000	0.000
77	A	78	ALA	0	-0.004	-0.008	13.969	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	79	GLN	0	-0.037	-0.032	15.579	0.027	0.027	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.066	0.031	15.334	-0.028	-0.028	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.767	-0.902	16.414	-0.259	-0.259	0.000	0.000	0.000	0.000
81	A	82	GLN	0	-0.083	-0.042	15.726	0.018	0.018	0.000	0.000	0.000	0.000
82	A	83	ILE	0	-0.050	-0.006	11.945	-0.042	-0.042	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.945	0.963	11.362	0.293	0.293	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.035	-0.029	9.124	-0.118	-0.118	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.023	-0.013	6.287	0.056	0.056	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.055	0.020	6.976	0.163	0.163	0.000	0.000	0.000	0.000
87	A	88	THR	0	0.018	-0.009	2.843	-0.847	-0.167	0.196	-0.142	-0.734	0.000
88	A	89	GLU	-1	-0.925	-0.955	4.455	-0.293	-0.212	-0.001	-0.002	-0.078	0.000
89	A	90	ARG	1	0.855	0.930	7.108	0.204	0.204	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.061	-0.026	2.147	-0.620	-1.342	3.918	-0.640	-2.556	-0.008
91	A	92	LEU	0	0.000	0.005	6.274	0.283	0.283	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.978	0.966	8.886	0.252	0.252	0.000	0.000	0.000	0.000
93	A	94	PRO	0	0.005	0.024	6.175	-0.267	-0.267	0.000	0.000	0.000	0.000
94	A	95	ILE	0	-0.053	-0.020	7.625	0.087	0.087	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.065	0.021	8.502	0.126	0.126	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.806	0.919	7.850	0.869	0.869	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.049	0.046	9.578	0.139	0.139	0.000	0.000	0.000	0.000
98	A	99	SER	0	0.008	0.005	12.094	-0.029	-0.029	0.000	0.000	0.000	0.000
99	A	100	ALA	0	0.034	-0.004	14.479	-0.044	-0.044	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.011	0.009	15.866	0.006	0.006	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.785	-0.908	15.123	-0.451	-0.451	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.038	-0.025	10.771	-0.041	-0.041	0.000	0.000	0.000	0.000
103	A	104	ALA	0	0.028	0.016	14.108	0.009	0.009	0.000	0.000	0.000	0.000
104	A	105	GLN	0	0.020	0.003	17.347	0.024	0.024	0.000	0.000	0.000	0.000
105	A	106	LEU	0	0.000	0.003	11.806	0.013	0.013	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.833	-0.911	13.881	-0.516	-0.516	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.888	-0.948	16.117	-0.201	-0.201	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.009	0.007	17.695	0.026	0.026	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.035	-0.034	12.553	0.015	0.015	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.862	0.940	17.210	0.265	0.265	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.011	0.020	19.905	0.023	0.023	0.000	0.000	0.000	0.000
112	A	113	HIS	0	-0.040	-0.019	18.340	0.027	0.027	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.088	-0.048	16.101	0.013	0.013	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.913	-0.941	20.721	-0.092	-0.092	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.094	-0.044	18.223	0.010	0.010	0.000	0.000	0.000	0.000

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