FMO DATABASE

FMODB ID: N9MNQ

Calculation Name: 2ZP2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZP2

Chain ID: A

ChEMBL ID:

UniProt ID: P60495

Base Structure: X-ray

Registration Date: 2023-09-20

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	122
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-966006.712659
FMO2-HF: Nuclear repulsion	920806.048555
FMO2-HF: Total energy	-45200.664104
FMO2-MP2: Total energy	-45333.8002

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:100:ARG)

Summations of interaction energy for fragment #1(A:100:ARG)

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.
-126.265	-120.194	31.949	-17.081	-20.938	-0.188

Interaction energy analysis for fragmet #1(A:100:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.815 / q_NPA : 0.899

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	102	VAL	0	-0.053	-0.030	2.843	-6.949	-4.112	0.196	-1.165	-1.868	0.002
4	A	103	GLU	-1	-0.855	-0.932	5.247	-24.267	-24.186	-0.001	-0.004	-0.076	0.000
5	A	104	ILE	0	-0.047	-0.026	7.590	-1.046	-1.046	0.000	0.000	0.000	0.000
6	A	105	PRO	0	0.015	0.010	10.897	2.038	2.038	0.000	0.000	0.000	0.000
7	A	106	VAL	0	-0.005	-0.017	14.154	-0.166	-0.166	0.000	0.000	0.000	0.000
8	A	107	CYS	0	-0.070	-0.005	16.479	1.093	1.093	0.000	0.000	0.000	0.000
9	A	108	TYR	0	0.039	-0.033	17.873	-0.339	-0.339	0.000	0.000	0.000	0.000
10	A	109	GLY	0	0.019	0.012	22.210	0.578	0.578	0.000	0.000	0.000	0.000
11	A	110	GLY	0	-0.003	-0.009	25.104	-0.199	-0.199	0.000	0.000	0.000	0.000
12	A	111	GLU	-1	-0.814	-0.910	23.676	-13.379	-13.379	0.000	0.000	0.000	0.000
13	A	112	PHE	0	0.006	0.002	21.214	-0.306	-0.306	0.000	0.000	0.000	0.000
14	A	113	GLY	0	-0.015	-0.003	21.715	-0.695	-0.695	0.000	0.000	0.000	0.000
15	A	114	PRO	0	-0.034	-0.025	23.593	0.404	0.404	0.000	0.000	0.000	0.000
16	A	115	ASP	-1	-0.751	-0.826	25.154	-11.630	-11.630	0.000	0.000	0.000	0.000
17	A	116	LEU	0	-0.023	0.004	24.069	0.099	0.099	0.000	0.000	0.000	0.000
18	A	117	GLU	-1	-0.854	-0.932	26.210	-9.664	-9.664	0.000	0.000	0.000	0.000
19	A	118	GLU	-1	-0.839	-0.895	28.437	-9.922	-9.922	0.000	0.000	0.000	0.000
20	A	119	VAL	0	-0.013	-0.010	24.170	0.187	0.187	0.000	0.000	0.000	0.000
21	A	120	ALA	0	0.018	0.016	27.487	0.075	0.075	0.000	0.000	0.000	0.000
22	A	121	LYS	1	0.881	0.939	29.522	9.844	9.844	0.000	0.000	0.000	0.000
23	A	122	ILE	0	-0.054	-0.028	29.733	0.247	0.247	0.000	0.000	0.000	0.000
24	A	123	ASN	0	-0.079	-0.051	27.367	0.208	0.208	0.000	0.000	0.000	0.000
25	A	124	GLN	0	-0.043	-0.014	30.551	0.098	0.098	0.000	0.000	0.000	0.000
26	A	125	LEU	0	-0.049	-0.013	27.292	0.009	0.009	0.000	0.000	0.000	0.000
27	A	126	SER	0	0.000	-0.035	30.849	0.053	0.053	0.000	0.000	0.000	0.000
28	A	127	PRO	0	0.023	-0.031	28.277	-0.350	-0.350	0.000	0.000	0.000	0.000
29	A	128	GLU	-1	-0.786	-0.851	26.794	-12.460	-12.460	0.000	0.000	0.000	0.000
30	A	129	GLU	-1	-0.782	-0.856	25.941	-10.783	-10.783	0.000	0.000	0.000	0.000
31	A	130	VAL	0	-0.035	-0.014	23.862	-0.509	-0.509	0.000	0.000	0.000	0.000
32	A	131	ILE	0	-0.034	-0.006	21.541	-0.761	-0.761	0.000	0.000	0.000	0.000
33	A	132	ASP	-1	-0.882	-0.938	20.925	-13.764	-13.764	0.000	0.000	0.000	0.000
34	A	133	ILE	0	0.012	0.004	20.685	-0.655	-0.655	0.000	0.000	0.000	0.000
35	A	134	HIS	0	-0.029	0.003	16.034	-0.459	-0.459	0.000	0.000	0.000	0.000
36	A	135	THR	0	-0.028	-0.022	16.748	-1.292	-1.292	0.000	0.000	0.000	0.000
37	A	136	ASN	0	-0.068	-0.022	16.083	-0.869	-0.869	0.000	0.000	0.000	0.000
38	A	137	GLY	0	0.022	0.023	15.527	-0.318	-0.318	0.000	0.000	0.000	0.000
39	A	138	GLU	-1	-0.901	-0.946	9.680	-22.606	-22.606	0.000	0.000	0.000	0.000
40	A	139	TYR	0	-0.061	-0.043	9.993	1.354	1.354	0.000	0.000	0.000	0.000
41	A	140	VAL	0	0.026	0.023	7.279	-3.778	-3.778	0.000	0.000	0.000	0.000
42	A	141	VAL	0	0.002	0.002	5.647	2.791	2.791	0.000	0.000	0.000	0.000
43	A	142	TYR	0	-0.062	-0.045	8.329	0.156	0.156	0.000	0.000	0.000	0.000
44	A	143	MET	0	0.006	0.000	6.978	-0.284	-0.284	0.000	0.000	0.000	0.000
45	A	144	LEU	0	0.028	0.013	12.642	0.828	0.828	0.000	0.000	0.000	0.000
46	A	145	GLY	0	0.047	0.020	16.317	-0.266	-0.266	0.000	0.000	0.000	0.000
47	A	146	PHE	0	-0.051	-0.018	17.992	0.791	0.791	0.000	0.000	0.000	0.000
48	A	147	ALA	0	0.029	0.021	17.739	-0.157	-0.157	0.000	0.000	0.000	0.000
49	A	148	PRO	0	-0.066	-0.009	13.354	-0.496	-0.496	0.000	0.000	0.000	0.000
50	A	149	GLY	0	0.011	-0.016	11.380	0.274	0.274	0.000	0.000	0.000	0.000
51	A	150	PHE	0	-0.015	-0.017	10.296	-2.408	-2.408	0.000	0.000	0.000	0.000
52	A	151	PRO	0	-0.018	0.005	7.601	0.115	0.115	0.000	0.000	0.000	0.000
53	A	152	PHE	0	0.015	-0.001	9.660	1.623	1.623	0.000	0.000	0.000	0.000
54	A	153	LEU	0	0.001	0.008	8.933	-2.485	-2.485	0.000	0.000	0.000	0.000
55	A	154	GLY	0	-0.011	-0.008	11.968	2.206	2.206	0.000	0.000	0.000	0.000
56	A	155	GLY	0	0.046	0.013	12.133	-1.190	-1.190	0.000	0.000	0.000	0.000
57	A	156	MET	0	-0.040	0.008	14.476	0.305	0.305	0.000	0.000	0.000	0.000
58	A	157	SER	0	0.052	0.027	17.386	0.859	0.859	0.000	0.000	0.000	0.000
59	A	158	LYS	1	0.996	0.970	20.419	11.507	11.507	0.000	0.000	0.000	0.000
60	A	159	ARG	1	0.839	0.920	23.453	10.870	10.870	0.000	0.000	0.000	0.000
61	A	160	ILE	0	0.062	0.036	22.254	0.264	0.264	0.000	0.000	0.000	0.000
62	A	161	ALA	0	0.010	0.016	23.991	-0.411	-0.411	0.000	0.000	0.000	0.000
63	A	162	ALA	0	0.044	0.023	24.724	0.507	0.507	0.000	0.000	0.000	0.000
64	A	163	PRO	0	-0.018	0.010	25.325	-0.424	-0.424	0.000	0.000	0.000	0.000
65	A	164	ARG	1	0.960	0.968	24.159	11.863	11.863	0.000	0.000	0.000	0.000
66	A	165	LYS	1	0.778	0.873	26.437	11.520	11.520	0.000	0.000	0.000	0.000
67	A	166	SER	0	-0.013	-0.011	28.602	-0.214	-0.214	0.000	0.000	0.000	0.000
68	A	167	SER	0	0.017	0.012	31.069	0.088	0.088	0.000	0.000	0.000	0.000
69	A	168	PRO	0	-0.054	-0.039	26.431	-0.288	-0.288	0.000	0.000	0.000	0.000
70	A	169	ARG	1	0.874	0.918	24.748	12.721	12.721	0.000	0.000	0.000	0.000
71	A	170	PRO	0	0.016	-0.004	26.167	-0.330	-0.330	0.000	0.000	0.000	0.000
72	A	171	SER	0	-0.031	-0.036	22.997	-0.244	-0.244	0.000	0.000	0.000	0.000
73	A	172	ILE	0	-0.025	0.018	19.169	0.503	0.503	0.000	0.000	0.000	0.000
74	A	173	PRO	0	0.033	0.013	20.238	-0.489	-0.489	0.000	0.000	0.000	0.000
75	A	174	ALA	0	0.024	0.011	15.471	-0.525	-0.525	0.000	0.000	0.000	0.000
76	A	175	GLY	0	0.045	0.033	13.733	0.637	0.637	0.000	0.000	0.000	0.000
77	A	176	SER	0	-0.043	-0.027	14.814	0.031	0.031	0.000	0.000	0.000	0.000
78	A	177	VAL	0	0.023	0.020	14.149	-1.257	-1.257	0.000	0.000	0.000	0.000
79	A	178	GLY	0	0.043	0.014	16.419	1.341	1.341	0.000	0.000	0.000	0.000
80	A	179	ILE	0	-0.023	0.008	17.665	-1.039	-1.039	0.000	0.000	0.000	0.000
81	A	180	ALA	0	-0.011	-0.008	20.056	0.710	0.710	0.000	0.000	0.000	0.000
82	A	181	GLY	0	-0.001	0.002	21.460	-0.281	-0.281	0.000	0.000	0.000	0.000
83	A	182	LEU	0	0.003	-0.008	20.359	0.370	0.370	0.000	0.000	0.000	0.000
84	A	183	GLN	0	-0.002	0.025	17.210	-1.082	-1.082	0.000	0.000	0.000	0.000
85	A	184	THR	0	0.027	-0.004	14.471	0.552	0.552	0.000	0.000	0.000	0.000
86	A	185	GLY	0	0.019	-0.004	12.574	-0.706	-0.706	0.000	0.000	0.000	0.000
87	A	186	VAL	0	0.001	0.003	10.481	1.156	1.156	0.000	0.000	0.000	0.000
88	A	187	TYR	0	0.036	0.009	12.016	-0.780	-0.780	0.000	0.000	0.000	0.000
89	A	188	PRO	0	-0.012	0.000	10.340	0.178	0.178	0.000	0.000	0.000	0.000
90	A	189	ILE	0	0.023	0.005	12.294	0.638	0.638	0.000	0.000	0.000	0.000
91	A	190	SER	0	0.005	0.009	15.800	0.415	0.415	0.000	0.000	0.000	0.000
92	A	191	THR	0	-0.003	-0.003	17.969	0.137	0.137	0.000	0.000	0.000	0.000
93	A	192	PRO	0	0.013	0.027	20.526	0.049	0.049	0.000	0.000	0.000	0.000
94	A	193	GLY	0	0.025	0.003	22.288	-0.463	-0.463	0.000	0.000	0.000	0.000
95	A	194	GLY	0	0.012	0.005	23.408	0.325	0.325	0.000	0.000	0.000	0.000
96	A	195	TRP	0	-0.043	-0.005	16.211	0.306	0.306	0.000	0.000	0.000	0.000
97	A	196	GLN	0	0.031	0.024	22.341	0.311	0.311	0.000	0.000	0.000	0.000
98	A	197	LEU	0	-0.001	-0.014	20.064	-0.716	-0.716	0.000	0.000	0.000	0.000
99	A	198	ILE	0	-0.005	-0.016	18.962	0.770	0.770	0.000	0.000	0.000	0.000
100	A	199	GLY	0	0.090	0.029	19.359	0.425	0.425	0.000	0.000	0.000	0.000
101	A	200	LYS	1	0.745	0.884	17.320	14.060	14.060	0.000	0.000	0.000	0.000
102	A	201	THR	0	-0.019	-0.013	12.646	-0.459	-0.459	0.000	0.000	0.000	0.000
103	A	202	PRO	0	-0.014	0.021	13.421	0.368	0.368	0.000	0.000	0.000	0.000
104	A	203	LEU	0	0.083	-0.004	10.106	-1.035	-1.035	0.000	0.000	0.000	0.000
105	A	204	ALA	0	-0.065	-0.006	7.333	-2.172	-2.172	0.000	0.000	0.000	0.000
106	A	214	THR	0	0.023	0.007	5.693	2.132	2.132	0.000	0.000	0.000	0.000
107	A	215	LEU	0	-0.020	-0.014	2.163	-5.896	-5.309	1.524	-0.734	-1.377	-0.003
108	A	216	LEU	0	0.016	0.018	1.884	-46.095	-46.840	12.153	-6.065	-5.343	-0.090
109	A	217	ARG	1	0.887	0.924	2.601	65.233	67.689	1.478	-1.096	-2.838	0.001
110	A	218	ALA	0	0.030	-0.005	4.858	-2.182	-2.142	-0.001	-0.003	-0.036	0.000
111	A	219	GLY	0	0.001	0.004	5.669	-0.625	-0.625	0.000	0.000	0.000	0.000
112	A	220	ASP	-1	-0.802	-0.871	1.865	-122.328	-122.403	16.591	-7.797	-8.719	-0.098
113	A	221	ILE	0	-0.015	-0.011	3.589	7.720	8.595	0.010	-0.207	-0.677	0.000
114	A	222	VAL	0	0.008	0.000	5.252	-2.450	-2.435	-0.001	-0.010	-0.004	0.000
115	A	223	LYS	1	0.841	0.917	7.907	24.581	24.581	0.000	0.000	0.000	0.000
116	A	224	PHE	0	-0.004	0.003	10.672	-1.402	-1.402	0.000	0.000	0.000	0.000
117	A	225	VAL	0	0.060	0.029	13.280	1.222	1.222	0.000	0.000	0.000	0.000
118	A	226	ARG	1	0.822	0.872	15.408	13.086	13.086	0.000	0.000	0.000	0.000
119	A	227	ILE	0	-0.004	0.005	17.161	0.059	0.059	0.000	0.000	0.000	0.000
120	A	228	SER	0	0.011	0.005	20.138	0.522	0.522	0.000	0.000	0.000	0.000
121	A	229	GLU	-1	-0.749	-0.857	22.078	-11.975	-11.975	0.000	0.000	0.000	0.000
122	A	230	LYS	1	0.745	0.855	22.467	10.643	10.643	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:100:ARG)