FMO DATABASE

FMODB ID: 76QYK

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	OptAll
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	-882629.525822
FMO2-HF: Nuclear repulsion	839237.424864
FMO2-HF: Total energy	-43392.100958
FMO2-MP2: Total energy	-43520.125845

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.
-21.164	-11.505	21.919	-9.465	-22.11	-0.055

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 : 0.003 / q_NPA : 0.030

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	A	4	ARG	1	0.780	0.846	3.897	-1.548	1.239	-0.017	-1.542	-1.228	0.005
4	A	5	GLY	0	0.010	-0.003	6.079	0.147	0.147	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.836	-0.914	2.437	-8.734	-5.495	2.497	-2.954	-2.781	-0.032
6	A	7	ILE	0	-0.015	-0.007	5.803	-0.028	-0.028	0.000	0.000	0.000	0.000
7	A	8	TRP	0	0.008	-0.027	2.600	-2.831	-0.001	1.813	-1.316	-3.327	-0.011
8	A	9	GLN	0	0.016	0.012	6.650	0.003	0.003	0.000	0.000	0.000	0.000
9	A	10	VAL	0	-0.015	-0.020	6.747	-0.077	-0.077	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.762	-0.880	9.593	-0.086	-0.086	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.052	-0.007	11.004	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.761	-0.851	13.883	-0.109	-0.109	0.000	0.000	0.000	0.000
13	A	14	PRO	0	-0.019	-0.019	15.840	0.005	0.005	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.032	0.010	17.718	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.897	0.941	19.657	0.054	0.054	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.043	0.028	22.788	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	18	SER	0	-0.055	-0.046	23.125	0.001	0.001	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.841	-0.897	18.187	-0.105	-0.105	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.026	-0.014	15.540	0.003	0.003	0.000	0.000	0.000	0.000
20	A	21	ASN	0	0.036	0.004	16.387	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	22	ASN	0	-0.068	-0.031	17.257	-0.035	-0.035	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.037	-0.030	14.200	-0.029	-0.029	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.810	0.918	13.094	0.316	0.316	0.000	0.000	0.000	0.000
24	A	25	PRO	0	0.044	0.010	10.648	-0.084	-0.084	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.020	-0.005	8.327	0.100	0.100	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.019	0.012	7.680	-0.244	-0.244	0.000	0.000	0.000	0.000
27	A	28	VAL	0	-0.022	0.000	2.490	-0.742	0.274	0.688	-0.346	-1.358	-0.001
28	A	29	VAL	0	0.036	0.012	5.698	0.155	0.155	0.000	0.000	0.000	0.000
29	A	30	SER	0	0.011	0.010	4.582	-0.156	-0.064	-0.001	-0.006	-0.085	0.000
30	A	31	ASN	0	0.032	0.011	6.141	-0.258	-0.258	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.678	-0.850	5.696	-1.505	-1.505	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.927	0.984	6.961	0.066	0.066	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.008	0.018	7.557	0.078	0.078	0.000	0.000	0.000	0.000
34	A	35	ASN	0	0.035	0.024	2.835	-0.594	0.680	1.994	-0.919	-2.348	0.002
35	A	36	ALA	0	0.018	0.014	3.950	0.386	0.850	0.140	0.223	-0.827	-0.004
36	A	37	THR	0	-0.091	-0.052	6.242	-0.457	-0.457	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.015	-0.003	4.515	-0.488	-0.321	0.001	-0.030	-0.138	0.000
38	A	39	THR	0	-0.018	-0.020	2.243	-1.597	-2.286	3.975	-0.765	-2.521	-0.004
39	A	40	ARG	1	0.945	0.980	4.211	-1.133	-1.011	0.000	-0.036	-0.085	0.000
40	A	41	LEU	0	-0.064	-0.033	8.029	-0.202	-0.202	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.026	0.023	7.522	-0.108	-0.108	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.957	0.984	8.070	-0.595	-0.595	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.004	-0.003	8.294	0.168	0.168	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.032	-0.017	7.171	-0.154	-0.154	0.000	0.000	0.000	0.000
45	A	46	ILE	0	0.001	0.003	2.238	-0.667	-0.984	4.765	-0.939	-3.509	-0.003
46	A	47	THR	0	0.028	0.003	6.001	-0.462	-0.462	0.000	0.000	0.000	0.000
47	A	48	VAL	0	0.018	0.017	5.311	-0.293	-0.293	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.025	0.017	7.955	0.187	0.187	0.000	0.000	0.000	0.000
49	A	50	PRO	0	-0.003	0.003	11.182	-0.106	-0.106	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.030	0.021	12.214	0.024	0.024	0.000	0.000	0.000	0.000
51	A	52	THR	0	-0.024	-0.004	14.783	0.038	0.038	0.000	0.000	0.000	0.000
52	A	53	SER	0	0.113	0.046	18.336	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	54	ASN	0	-0.056	-0.018	20.845	0.019	0.019	0.000	0.000	0.000	0.000
54	A	55	ILE	0	0.061	0.013	21.451	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.019	-0.001	23.945	0.006	0.006	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.927	0.965	26.274	0.130	0.130	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.008	0.013	21.971	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	59	TYR	0	-0.012	0.006	24.133	0.013	0.013	0.000	0.000	0.000	0.000
59	A	60	PRO	0	0.044	0.004	23.520	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	61	PHE	0	0.039	0.039	20.922	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	62	GLN	0	-0.037	-0.035	19.125	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	63	VAL	0	0.011	0.014	16.928	0.016	0.016	0.000	0.000	0.000	0.000
63	A	64	LEU	0	0.001	0.000	17.794	-0.029	-0.029	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.062	-0.036	13.122	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	66	SER	0	0.022	-0.004	17.117	0.035	0.035	0.000	0.000	0.000	0.000
66	A	67	ALA	0	-0.023	-0.014	17.247	-0.036	-0.036	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.035	-0.036	15.208	0.010	0.010	0.000	0.000	0.000	0.000
68	A	69	THR	0	-0.070	-0.027	18.401	0.022	0.022	0.000	0.000	0.000	0.000
69	A	70	THR	0	0.019	-0.007	14.723	0.027	0.027	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.000	0.013	13.051	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.028	0.002	13.118	0.015	0.015	0.000	0.000	0.000	0.000
72	A	73	GLN	0	0.026	-0.007	15.563	0.016	0.016	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.004	0.003	18.880	0.026	0.026	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.814	-0.885	18.984	-0.255	-0.255	0.000	0.000	0.000	0.000
75	A	76	CYS	0	-0.112	-0.062	16.863	0.011	0.011	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.837	0.912	17.994	0.213	0.213	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.026	0.018	14.065	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	79	GLN	0	-0.088	-0.071	15.368	0.039	0.039	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.057	0.024	15.413	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.726	-0.864	16.500	-0.206	-0.206	0.000	0.000	0.000	0.000
81	A	82	GLN	0	-0.067	-0.033	15.834	0.020	0.020	0.000	0.000	0.000	0.000
82	A	83	ILE	0	-0.058	-0.017	11.982	-0.036	-0.036	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.909	0.952	11.577	0.230	0.230	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.024	-0.028	9.467	-0.095	-0.095	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.028	-0.015	6.217	-0.030	-0.030	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.065	0.032	6.992	0.221	0.221	0.000	0.000	0.000	0.000
87	A	88	THR	0	-0.001	-0.020	2.562	-0.736	-0.201	0.627	-0.177	-0.986	-0.001
88	A	89	GLU	-1	-0.935	-0.964	4.430	-0.363	-0.274	-0.001	-0.003	-0.085	0.000
89	A	90	ARG	1	0.834	0.911	6.969	0.186	0.186	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.050	-0.018	2.142	0.208	-1.742	5.438	-0.655	-2.832	-0.006
91	A	92	LEU	0	-0.011	0.000	6.108	0.291	0.291	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.929	0.941	8.244	0.300	0.300	0.000	0.000	0.000	0.000
93	A	94	PRO	0	0.015	0.032	6.006	-0.277	-0.277	0.000	0.000	0.000	0.000
94	A	95	ILE	0	-0.070	-0.021	7.341	0.088	0.088	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.063	0.025	7.937	0.141	0.141	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.829	0.924	7.146	1.088	1.088	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.020	0.034	9.304	0.160	0.160	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.020	-0.047	12.063	-0.038	-0.038	0.000	0.000	0.000	0.000
99	A	100	ALA	0	0.024	-0.009	14.478	-0.035	-0.035	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.022	0.018	15.870	0.012	0.012	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.734	-0.827	15.240	-0.419	-0.419	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.028	-0.015	10.726	-0.034	-0.034	0.000	0.000	0.000	0.000
103	A	104	ALA	0	0.034	0.016	14.076	0.022	0.022	0.000	0.000	0.000	0.000
104	A	105	GLN	0	0.010	0.001	17.163	0.037	0.037	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.006	0.001	11.627	0.018	0.018	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.776	-0.867	13.763	-0.411	-0.411	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.854	-0.900	15.995	-0.159	-0.159	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.014	0.001	17.602	0.024	0.024	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.050	-0.038	12.314	0.017	0.017	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.817	0.889	16.910	0.217	0.217	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.012	-0.002	19.720	0.020	0.020	0.000	0.000	0.000	0.000
112	A	113	HIS	0	-0.069	-0.033	17.674	0.027	0.027	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.063	-0.035	16.096	0.015	0.015	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.888	-0.927	20.747	-0.054	-0.054	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.118	-0.048	18.227	-0.002	-0.002	0.000	0.000	0.000	0.000

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