FMO DATABASE

FMODB ID: R8LM8

Calculation Name: 2PZZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PZZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q58959

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	133
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1181587.370709
FMO2-HF: Nuclear repulsion	1129676.739319
FMO2-HF: Total energy	-51910.63139
FMO2-MP2: Total energy	-52064.213069

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:LEU)

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

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.
-26.888	-16.922	10.478	-5.602	-14.842	-0.028

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.036

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	VAL	0	-0.028	0.003	2.472	-0.779	-0.248	1.425	0.522	-2.477	0.000
4	A	5	ILE	0	-0.048	-0.033	4.072	-0.069	0.029	0.001	-0.025	-0.074	0.000
5	A	6	ILE	0	-0.005	-0.012	7.795	0.011	0.011	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.952	0.983	10.462	-0.002	-0.002	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.020	0.010	14.195	0.001	0.001	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.962	1.001	17.080	-0.038	-0.038	0.000	0.000	0.000	0.000
9	A	10	VAL	0	-0.034	-0.027	20.731	0.012	0.012	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.896	0.945	23.306	-0.051	-0.051	0.000	0.000	0.000	0.000
11	A	12	PRO	0	0.082	0.050	26.648	0.006	0.006	0.000	0.000	0.000	0.000
12	A	13	THR	0	0.007	0.010	29.976	0.000	0.000	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.894	-0.940	23.794	0.087	0.087	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.809	-0.894	26.308	0.104	0.104	0.000	0.000	0.000	0.000
15	A	16	LYS	1	1.009	0.986	23.081	-0.088	-0.088	0.000	0.000	0.000	0.000
16	A	17	TYR	0	0.031	-0.001	21.918	0.019	0.019	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.926	0.969	21.881	-0.079	-0.079	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.025	0.027	18.627	0.011	0.011	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.925	0.971	17.711	-0.196	-0.196	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.955	0.963	16.939	-0.123	-0.123	0.000	0.000	0.000	0.000
21	A	22	ALA	0	0.042	0.037	17.400	0.018	0.018	0.000	0.000	0.000	0.000
22	A	23	ILE	0	-0.013	-0.001	12.213	0.022	0.022	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.038	-0.020	12.777	0.046	0.046	0.000	0.000	0.000	0.000
24	A	25	ASN	0	-0.027	-0.009	13.527	0.046	0.046	0.000	0.000	0.000	0.000
25	A	26	ILE	0	-0.029	-0.006	10.149	0.002	0.002	0.000	0.000	0.000	0.000
26	A	27	PHE	0	-0.017	-0.028	6.298	0.096	0.096	0.000	0.000	0.000	0.000
27	A	28	PRO	0	0.024	0.010	9.639	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.945	0.965	8.512	-0.828	-0.828	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.047	-0.004	9.572	0.038	0.038	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.936	0.978	10.032	-0.741	-0.741	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.041	-0.023	12.562	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	33	THR	0	-0.003	-0.004	14.939	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	34	PHE	0	-0.005	-0.016	17.782	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	35	ILE	0	0.015	0.024	18.888	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.929	-0.973	22.498	0.060	0.060	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.889	0.939	21.291	-0.036	-0.036	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.844	-0.913	26.892	0.016	0.016	0.000	0.000	0.000	0.000
38	A	39	ASN	0	-0.051	-0.042	29.982	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.872	-0.947	30.775	0.045	0.045	0.000	0.000	0.000	0.000
40	A	41	PHE	0	-0.094	-0.038	26.041	0.006	0.006	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.052	0.024	24.320	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-1.001	-1.011	18.214	0.044	0.044	0.000	0.000	0.000	0.000
43	A	44	TRP	0	-0.051	-0.010	16.345	0.011	0.011	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.852	-0.945	14.165	0.048	0.048	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.022	-0.011	11.798	0.011	0.011	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.911	0.970	7.227	-0.173	-0.173	0.000	0.000	0.000	0.000
47	A	48	THR	0	0.031	0.013	4.906	0.025	0.025	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.936	0.974	2.553	-9.610	-7.343	0.589	-1.097	-1.758	0.010
49	A	50	SER	0	-0.051	-0.011	2.639	-0.403	0.083	1.242	-0.433	-1.295	-0.010
50	A	51	VAL	0	0.078	0.024	2.346	-1.419	-0.484	1.409	-0.403	-1.942	0.003
51	A	52	GLU	-1	-0.923	-0.966	4.750	0.604	0.663	-0.001	-0.007	-0.051	0.000
52	A	53	LYS	1	1.007	1.014	7.813	-0.443	-0.443	0.000	0.000	0.000	0.000
53	A	54	LEU	0	0.026	0.009	6.359	-0.075	-0.075	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.857	0.915	4.692	-0.748	-0.660	-0.001	-0.004	-0.083	0.000
55	A	56	GLU	-1	-0.911	-0.935	9.284	0.304	0.304	0.000	0.000	0.000	0.000
56	A	57	LEU	0	0.012	0.009	12.497	-0.047	-0.047	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.013	-0.001	9.670	-0.043	-0.043	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.826	0.901	10.035	-0.231	-0.231	0.000	0.000	0.000	0.000
59	A	60	SER	0	-0.015	-0.008	15.343	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	61	GLN	0	-0.027	0.004	17.060	0.003	0.003	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.001	0.003	17.961	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	63	ILE	0	-0.001	0.011	15.263	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.012	-0.015	12.778	0.003	0.003	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.902	-0.949	14.690	0.021	0.021	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.035	0.017	17.114	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.018	0.002	11.461	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.795	0.882	12.336	0.109	0.109	0.000	0.000	0.000	0.000
68	A	69	MET	0	-0.007	0.004	13.379	-0.031	-0.031	0.000	0.000	0.000	0.000
69	A	70	VAL	0	-0.021	-0.024	13.274	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.000	0.001	7.907	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.821	-0.883	11.503	-0.208	-0.208	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.926	0.977	13.805	0.032	0.032	0.000	0.000	0.000	0.000
73	A	74	GLY	0	-0.017	0.004	13.460	0.000	0.000	0.000	0.000	0.000	0.000
74	A	75	MET	0	-0.065	-0.025	10.919	-0.040	-0.040	0.000	0.000	0.000	0.000
75	A	76	THR	0	-0.076	-0.041	11.540	0.020	0.020	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.906	-0.956	12.012	-0.487	-0.487	0.000	0.000	0.000	0.000
77	A	78	ASN	0	0.069	0.035	7.958	-0.089	-0.089	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.008	-0.025	6.910	-0.222	-0.222	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.001	-0.017	6.965	0.103	0.103	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.897	0.950	8.545	0.179	0.179	0.000	0.000	0.000	0.000
81	A	82	PHE	0	0.019	-0.002	8.028	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	83	TYR	0	0.020	0.008	12.813	0.018	0.018	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.009	0.012	11.311	0.008	0.008	0.000	0.000	0.000	0.000
84	A	85	ASN	0	0.036	0.025	15.581	0.000	0.000	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.821	0.886	18.274	-0.074	-0.074	0.000	0.000	0.000	0.000
86	A	87	GLN	0	-0.028	-0.018	19.584	0.014	0.014	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.006	-0.003	19.416	0.003	0.003	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.039	0.030	16.312	0.009	0.009	0.000	0.000	0.000	0.000
89	A	90	TYR	0	-0.038	-0.021	17.881	0.017	0.017	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.054	-0.024	20.594	0.003	0.003	0.000	0.000	0.000	0.000
91	A	92	GLY	0	-0.035	-0.010	17.778	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	93	ALA	0	-0.008	0.004	17.914	0.008	0.008	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.053	-0.050	12.969	0.009	0.009	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.016	-0.031	15.915	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	96	PHE	0	0.007	-0.001	11.957	0.007	0.007	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.833	-0.876	17.044	0.055	0.055	0.000	0.000	0.000	0.000
97	A	98	ILE	0	-0.014	-0.014	19.146	0.012	0.012	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.719	-0.857	21.065	0.079	0.079	0.000	0.000	0.000	0.000
99	A	100	THR	0	0.038	-0.004	23.453	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	101	HIS	0	-0.033	-0.035	24.112	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	102	GLY	0	-0.056	-0.024	21.607	0.003	0.003	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.054	0.035	18.656	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	104	ILE	0	-0.074	-0.019	12.654	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	105	PHE	0	-0.026	-0.016	13.714	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	106	VAL	0	0.005	-0.008	7.687	0.034	0.034	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.913	0.965	8.200	0.127	0.127	0.000	0.000	0.000	0.000
107	A	108	ILE	0	0.001	0.011	2.417	-0.693	-0.008	0.599	-0.203	-1.081	0.000
108	A	109	LEU	0	-0.021	-0.035	4.342	-0.259	0.078	-0.001	-0.059	-0.278	0.000
109	A	110	ALA	0	0.010	0.004	2.435	-3.192	-1.446	2.430	-2.257	-1.918	-0.022
110	A	111	ASP	-1	-0.841	-0.921	2.977	-4.520	-3.273	0.065	-0.599	-0.714	-0.004
111	A	112	GLU	-1	-0.921	-0.980	4.411	-0.532	-0.469	-0.001	-0.015	-0.048	0.000
112	A	113	ASN	0	-0.065	-0.024	6.287	0.459	0.459	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.991	-0.983	2.516	-3.875	-2.949	0.261	-0.454	-0.733	-0.001
114	A	115	ASP	-1	-0.875	-0.933	5.990	-0.387	-0.387	0.000	0.000	0.000	0.000
115	A	116	ILE	0	0.033	0.014	6.494	-0.081	-0.081	0.000	0.000	0.000	0.000
116	A	117	MET	0	0.025	0.004	7.416	0.168	0.168	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.931	0.955	8.190	0.713	0.713	0.000	0.000	0.000	0.000
118	A	119	ILE	0	0.031	0.035	2.032	-0.616	-0.466	2.430	-0.497	-2.082	-0.004
119	A	120	ILE	0	-0.005	-0.012	4.961	0.357	0.401	-0.001	-0.001	-0.041	0.000
120	A	121	LYS	1	0.851	0.928	7.700	0.400	0.400	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.833	-0.900	5.921	0.196	0.196	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.009	-0.012	3.128	-0.153	0.151	0.032	-0.070	-0.267	0.000
123	A	124	ALA	0	-0.013	-0.002	7.307	0.038	0.038	0.000	0.000	0.000	0.000
124	A	125	PRO	0	-0.010	0.005	10.783	-0.055	-0.055	0.000	0.000	0.000	0.000
125	A	126	ARG	1	0.948	0.966	13.192	0.108	0.108	0.000	0.000	0.000	0.000
126	A	127	THR	0	0.023	0.005	16.674	0.005	0.005	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.936	0.966	19.560	0.030	0.030	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.065	0.034	23.355	0.002	0.002	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.018	0.016	21.219	0.005	0.005	0.000	0.000	0.000	0.000
130	A	131	VAL	0	0.014	0.020	20.643	0.012	0.012	0.000	0.000	0.000	0.000
131	A	132	ILE	0	-0.009	-0.028	14.830	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	133	ILE	0	-0.042	-0.018	17.377	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	134	ASN	0	0.014	0.023	14.762	0.004	0.004	0.000	0.000	0.000	0.000

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