FMO DATABASE

FMODB ID: 2JL7R

Calculation Name: 2ZOV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZOV

Chain ID: A

ChEMBL ID:

UniProt ID: P55892

Base Structure: X-ray

Registration Date: 2023-06-22

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	166
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1652438.592119
FMO2-HF: Nuclear repulsion	1587497.382964
FMO2-HF: Total energy	-64941.209155
FMO2-MP2: Total energy	-65132.008475

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:108:LYS)

Summations of interaction energy for fragment #1(A:108:LYS)

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.
76.554	79.23	7.864	-2.698	-7.842	0.01

Interaction energy analysis for fragmet #1(A:108:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.021 / q_NPA : 0.995

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	110	ARG	1	0.993	0.981	1.910	51.754	52.049	6.368	-1.523	-5.140	0.001
4	A	111	MET	0	0.052	0.032	2.614	-2.433	-0.282	1.497	-1.146	-2.502	0.009
5	A	112	GLU	-1	-0.842	-0.911	4.350	-28.796	-28.566	-0.001	-0.029	-0.200	0.000
6	A	113	GLN	0	0.041	0.019	6.336	4.120	4.120	0.000	0.000	0.000	0.000
7	A	114	SER	0	-0.007	-0.007	7.185	2.652	2.652	0.000	0.000	0.000	0.000
8	A	115	ARG	1	0.948	0.979	5.656	26.927	26.927	0.000	0.000	0.000	0.000
9	A	116	LEU	0	0.040	0.026	10.386	1.449	1.449	0.000	0.000	0.000	0.000
10	A	117	ASN	0	0.017	-0.003	11.645	1.614	1.614	0.000	0.000	0.000	0.000
11	A	118	LYS	1	0.880	0.948	13.198	16.256	16.256	0.000	0.000	0.000	0.000
12	A	119	LEU	0	0.026	0.025	14.456	0.785	0.785	0.000	0.000	0.000	0.000
13	A	120	ARG	1	0.939	0.961	16.253	16.108	16.108	0.000	0.000	0.000	0.000
14	A	121	GLY	0	0.019	0.012	17.834	0.679	0.679	0.000	0.000	0.000	0.000
15	A	122	ASP	-1	-0.833	-0.922	18.161	-13.508	-13.508	0.000	0.000	0.000	0.000
16	A	123	LEU	0	-0.045	-0.026	19.888	0.614	0.614	0.000	0.000	0.000	0.000
17	A	124	ASP	-1	-0.882	-0.916	22.226	-11.112	-11.112	0.000	0.000	0.000	0.000
18	A	125	GLN	0	0.031	0.012	23.128	0.846	0.846	0.000	0.000	0.000	0.000
19	A	126	LEU	0	0.005	0.007	24.775	0.456	0.456	0.000	0.000	0.000	0.000
20	A	127	ILE	0	-0.035	-0.029	25.892	0.436	0.436	0.000	0.000	0.000	0.000
21	A	128	GLU	-1	-0.891	-0.955	27.851	-10.168	-10.168	0.000	0.000	0.000	0.000
22	A	129	SER	0	-0.056	-0.027	28.785	0.351	0.351	0.000	0.000	0.000	0.000
23	A	130	ASP	-1	-0.831	-0.920	31.281	-8.390	-8.390	0.000	0.000	0.000	0.000
24	A	131	PRO	0	-0.047	-0.034	33.066	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	132	LYS	1	0.946	0.972	35.492	7.858	7.858	0.000	0.000	0.000	0.000
26	A	133	LEU	0	0.004	0.015	29.176	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	134	ARG	1	0.909	0.961	32.757	8.399	8.399	0.000	0.000	0.000	0.000
28	A	135	ALA	0	-0.017	-0.003	33.945	0.003	0.003	0.000	0.000	0.000	0.000
29	A	136	LEU	0	-0.010	-0.006	33.809	0.157	0.157	0.000	0.000	0.000	0.000
30	A	137	ARG	1	0.893	0.947	26.287	10.562	10.562	0.000	0.000	0.000	0.000
31	A	138	PRO	0	-0.024	-0.010	31.382	-0.254	-0.254	0.000	0.000	0.000	0.000
32	A	139	HIS	0	-0.034	-0.012	33.018	0.040	0.040	0.000	0.000	0.000	0.000
33	A	140	LEU	0	-0.016	0.000	28.139	-0.166	-0.166	0.000	0.000	0.000	0.000
34	A	141	LYS	1	0.928	0.968	26.702	10.494	10.494	0.000	0.000	0.000	0.000
35	A	142	ILE	0	0.050	0.024	20.913	-0.225	-0.225	0.000	0.000	0.000	0.000
36	A	143	ASP	-1	-0.833	-0.891	20.411	-13.947	-13.947	0.000	0.000	0.000	0.000
37	A	144	LEU	0	-0.011	-0.005	13.750	-0.165	-0.165	0.000	0.000	0.000	0.000
38	A	145	VAL	0	-0.011	0.009	16.667	0.432	0.432	0.000	0.000	0.000	0.000
39	A	146	GLN	0	-0.019	-0.033	14.404	-0.992	-0.992	0.000	0.000	0.000	0.000
40	A	147	GLU	-1	-0.852	-0.927	13.294	-19.451	-19.451	0.000	0.000	0.000	0.000
41	A	148	GLY	0	-0.018	-0.007	13.693	-0.522	-0.522	0.000	0.000	0.000	0.000
42	A	149	LEU	0	-0.037	-0.007	14.732	0.415	0.415	0.000	0.000	0.000	0.000
43	A	150	ARG	1	0.830	0.889	16.896	13.974	13.974	0.000	0.000	0.000	0.000
44	A	151	ILE	0	0.026	0.013	20.596	0.206	0.206	0.000	0.000	0.000	0.000
45	A	152	GLN	0	-0.066	-0.039	23.436	0.341	0.341	0.000	0.000	0.000	0.000
46	A	153	ILE	0	0.039	0.018	26.932	0.110	0.110	0.000	0.000	0.000	0.000
47	A	154	ILE	0	-0.055	-0.037	30.030	0.041	0.041	0.000	0.000	0.000	0.000
48	A	155	ASP	-1	-0.767	-0.884	33.184	-8.113	-8.113	0.000	0.000	0.000	0.000
49	A	156	SER	0	0.007	-0.001	36.173	0.136	0.136	0.000	0.000	0.000	0.000
50	A	157	GLN	0	0.076	0.013	39.385	-0.044	-0.044	0.000	0.000	0.000	0.000
51	A	158	ASN	0	-0.006	0.004	42.260	0.228	0.228	0.000	0.000	0.000	0.000
52	A	159	ARG	1	0.849	0.914	37.985	8.093	8.093	0.000	0.000	0.000	0.000
53	A	160	PRO	0	0.022	0.043	38.679	-0.264	-0.264	0.000	0.000	0.000	0.000
54	A	161	MET	0	-0.028	-0.039	34.031	-0.059	-0.059	0.000	0.000	0.000	0.000
55	A	162	PHE	0	-0.006	-0.029	33.588	-0.126	-0.126	0.000	0.000	0.000	0.000
56	A	163	LYS	1	0.911	0.957	39.305	7.090	7.090	0.000	0.000	0.000	0.000
57	A	164	THR	0	0.039	-0.012	42.638	-0.149	-0.149	0.000	0.000	0.000	0.000
58	A	165	GLY	0	0.013	0.017	43.879	0.088	0.088	0.000	0.000	0.000	0.000
59	A	166	SER	0	0.056	0.052	42.507	-0.046	-0.046	0.000	0.000	0.000	0.000
60	A	167	ALA	0	0.034	0.014	37.475	-0.163	-0.163	0.000	0.000	0.000	0.000
61	A	168	GLU	-1	-0.916	-0.955	37.867	-7.180	-7.180	0.000	0.000	0.000	0.000
62	A	169	VAL	0	-0.019	-0.012	34.746	0.019	0.019	0.000	0.000	0.000	0.000
63	A	170	GLU	-1	-0.888	-0.935	37.948	-7.006	-7.006	0.000	0.000	0.000	0.000
64	A	171	PRO	0	-0.052	-0.042	37.861	-0.213	-0.213	0.000	0.000	0.000	0.000
65	A	172	TYR	0	0.084	0.038	36.694	-0.120	-0.120	0.000	0.000	0.000	0.000
66	A	173	MET	0	-0.008	0.022	31.189	-0.319	-0.319	0.000	0.000	0.000	0.000
67	A	174	ARG	1	0.870	0.946	32.969	7.657	7.657	0.000	0.000	0.000	0.000
68	A	175	ASP	-1	-0.898	-0.968	33.061	-8.243	-8.243	0.000	0.000	0.000	0.000
69	A	176	ILE	0	-0.004	0.000	29.251	-0.247	-0.247	0.000	0.000	0.000	0.000
70	A	177	LEU	0	-0.020	-0.014	28.260	-0.369	-0.369	0.000	0.000	0.000	0.000
71	A	178	ARG	1	0.864	0.916	28.015	8.281	8.281	0.000	0.000	0.000	0.000
72	A	179	ALA	0	0.018	0.028	28.865	-0.120	-0.120	0.000	0.000	0.000	0.000
73	A	180	ILE	0	0.003	-0.009	24.155	-0.298	-0.298	0.000	0.000	0.000	0.000
74	A	181	ALA	0	-0.024	0.004	23.553	-0.512	-0.512	0.000	0.000	0.000	0.000
75	A	182	PRO	0	0.007	0.000	23.044	-0.503	-0.503	0.000	0.000	0.000	0.000
76	A	183	VAL	0	0.015	0.011	20.147	-0.426	-0.426	0.000	0.000	0.000	0.000
77	A	184	LEU	0	-0.040	-0.024	18.980	-0.779	-0.779	0.000	0.000	0.000	0.000
78	A	185	ASN	0	0.088	0.024	18.100	-1.258	-1.258	0.000	0.000	0.000	0.000
79	A	186	GLY	0	-0.036	0.026	17.555	-0.170	-0.170	0.000	0.000	0.000	0.000
80	A	187	ILE	0	-0.093	-0.042	12.535	-0.851	-0.851	0.000	0.000	0.000	0.000
81	A	188	PRO	0	0.016	-0.007	11.054	0.468	0.468	0.000	0.000	0.000	0.000
82	A	189	ASN	0	-0.083	-0.041	10.142	0.481	0.481	0.000	0.000	0.000	0.000
83	A	190	ARG	1	0.961	0.986	13.549	15.893	15.893	0.000	0.000	0.000	0.000
84	A	191	ILE	0	0.006	-0.013	16.684	-0.539	-0.539	0.000	0.000	0.000	0.000
85	A	192	SER	0	0.020	0.051	19.440	0.459	0.459	0.000	0.000	0.000	0.000
86	A	193	LEU	0	-0.054	-0.038	21.881	-0.123	-0.123	0.000	0.000	0.000	0.000
87	A	194	ALA	0	-0.008	-0.001	25.124	0.217	0.217	0.000	0.000	0.000	0.000
88	A	195	GLY	0	0.014	0.017	27.672	0.039	0.039	0.000	0.000	0.000	0.000
89	A	196	HIS	0	-0.037	-0.021	30.132	-0.255	-0.255	0.000	0.000	0.000	0.000
90	A	197	THR	0	-0.046	-0.048	32.935	0.172	0.172	0.000	0.000	0.000	0.000
91	A	198	ASP	-1	-0.836	-0.909	35.596	-8.937	-8.937	0.000	0.000	0.000	0.000
92	A	199	ASP	-1	-0.805	-0.901	38.375	-7.430	-7.430	0.000	0.000	0.000	0.000
93	A	200	PHE	0	-0.024	-0.030	41.921	0.008	0.008	0.000	0.000	0.000	0.000
94	A	201	PRO	0	-0.023	-0.018	45.224	-0.068	-0.068	0.000	0.000	0.000	0.000
95	A	202	TYR	0	-0.013	0.013	43.825	0.013	0.013	0.000	0.000	0.000	0.000
96	A	203	ALA	0	0.035	0.023	46.422	0.112	0.112	0.000	0.000	0.000	0.000
97	A	204	ASN	0	-0.041	-0.037	49.300	0.052	0.052	0.000	0.000	0.000	0.000
98	A	205	GLY	0	-0.006	-0.005	50.096	-0.030	-0.030	0.000	0.000	0.000	0.000
99	A	206	GLU	-1	-0.874	-0.926	47.430	-6.780	-6.780	0.000	0.000	0.000	0.000
100	A	207	LYS	1	0.861	0.949	48.156	6.391	6.391	0.000	0.000	0.000	0.000
101	A	208	GLY	0	0.039	0.000	47.022	-0.059	-0.059	0.000	0.000	0.000	0.000
102	A	209	TYR	0	-0.113	-0.064	40.625	-0.149	-0.149	0.000	0.000	0.000	0.000
103	A	210	SER	0	0.085	0.014	42.374	0.054	0.054	0.000	0.000	0.000	0.000
104	A	211	ASN	0	0.020	-0.018	39.953	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	212	TRP	0	0.015	0.011	33.958	-0.400	-0.400	0.000	0.000	0.000	0.000
106	A	213	GLU	-1	-0.773	-0.863	37.209	-8.024	-8.024	0.000	0.000	0.000	0.000
107	A	214	LEU	0	-0.002	0.016	38.142	-0.141	-0.141	0.000	0.000	0.000	0.000
108	A	215	SER	0	-0.068	-0.037	34.462	-0.249	-0.249	0.000	0.000	0.000	0.000
109	A	216	ALA	0	0.037	0.004	33.077	-0.301	-0.301	0.000	0.000	0.000	0.000
110	A	217	ASP	-1	-0.840	-0.903	33.527	-8.297	-8.297	0.000	0.000	0.000	0.000
111	A	218	ARG	1	0.847	0.930	34.689	8.003	8.003	0.000	0.000	0.000	0.000
112	A	219	ALA	0	0.025	0.031	29.691	-0.176	-0.176	0.000	0.000	0.000	0.000
113	A	220	ASN	0	0.028	-0.012	30.244	-0.447	-0.447	0.000	0.000	0.000	0.000
114	A	221	ALA	0	-0.042	-0.009	31.982	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	222	SER	0	0.025	-0.006	29.661	0.031	0.031	0.000	0.000	0.000	0.000
116	A	223	ARG	1	0.917	0.958	27.039	9.759	9.759	0.000	0.000	0.000	0.000
117	A	224	ARG	1	0.918	0.952	28.852	8.409	8.409	0.000	0.000	0.000	0.000
118	A	225	GLU	-1	-0.768	-0.878	31.416	-8.426	-8.426	0.000	0.000	0.000	0.000
119	A	226	LEU	0	-0.008	0.001	24.747	-0.054	-0.054	0.000	0.000	0.000	0.000
120	A	227	VAL	0	-0.022	-0.008	27.157	-0.072	-0.072	0.000	0.000	0.000	0.000
121	A	228	ALA	0	-0.041	-0.010	28.476	0.077	0.077	0.000	0.000	0.000	0.000
122	A	229	GLY	0	-0.054	-0.033	29.343	0.173	0.173	0.000	0.000	0.000	0.000
123	A	230	GLY	0	0.012	0.012	27.175	-0.080	-0.080	0.000	0.000	0.000	0.000
124	A	231	LEU	0	-0.088	-0.039	21.370	-0.384	-0.384	0.000	0.000	0.000	0.000
125	A	232	ASP	-1	-0.894	-0.947	20.846	-11.963	-11.963	0.000	0.000	0.000	0.000
126	A	233	ASN	0	0.001	-0.024	23.091	-0.281	-0.281	0.000	0.000	0.000	0.000
127	A	234	GLY	0	0.014	0.017	22.356	-0.205	-0.205	0.000	0.000	0.000	0.000
128	A	235	LYS	1	0.852	0.929	16.539	14.469	14.469	0.000	0.000	0.000	0.000
129	A	236	VAL	0	-0.031	-0.003	19.719	-0.559	-0.559	0.000	0.000	0.000	0.000
130	A	237	LEU	0	-0.031	-0.016	18.158	0.200	0.200	0.000	0.000	0.000	0.000
131	A	238	ARG	1	0.973	0.964	21.642	14.059	14.059	0.000	0.000	0.000	0.000
132	A	239	VAL	0	-0.026	-0.008	24.608	-0.184	-0.184	0.000	0.000	0.000	0.000
133	A	240	VAL	0	-0.003	-0.015	26.031	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	241	GLY	0	0.055	0.036	28.813	0.116	0.116	0.000	0.000	0.000	0.000
135	A	242	MET	0	-0.051	-0.024	28.972	-0.286	-0.286	0.000	0.000	0.000	0.000
136	A	243	ALA	0	0.055	0.027	33.091	0.073	0.073	0.000	0.000	0.000	0.000
137	A	244	ALA	0	-0.018	0.012	36.602	0.052	0.052	0.000	0.000	0.000	0.000
138	A	245	THR	0	-0.013	-0.006	38.088	0.187	0.187	0.000	0.000	0.000	0.000
139	A	255	ASP	-1	-0.942	-0.976	43.273	-7.003	-7.003	0.000	0.000	0.000	0.000
140	A	256	ALA	0	-0.035	-0.026	40.694	-0.183	-0.183	0.000	0.000	0.000	0.000
141	A	257	ILE	0	-0.019	0.007	39.939	-0.147	-0.147	0.000	0.000	0.000	0.000
142	A	258	ASN	0	-0.006	0.007	33.194	-0.268	-0.268	0.000	0.000	0.000	0.000
143	A	259	ARG	1	0.811	0.907	35.622	7.804	7.804	0.000	0.000	0.000	0.000
144	A	260	ARG	1	0.852	0.909	29.221	10.266	10.266	0.000	0.000	0.000	0.000
145	A	261	ILE	0	0.022	0.036	28.078	-0.054	-0.054	0.000	0.000	0.000	0.000
146	A	262	SER	0	-0.051	-0.031	25.184	-0.219	-0.219	0.000	0.000	0.000	0.000
147	A	263	LEU	0	0.027	0.013	21.188	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	264	LEU	0	-0.019	-0.007	17.890	-0.177	-0.177	0.000	0.000	0.000	0.000
149	A	265	VAL	0	0.028	0.009	14.629	-0.075	-0.075	0.000	0.000	0.000	0.000
150	A	266	LEU	0	0.019	0.005	14.968	-0.777	-0.777	0.000	0.000	0.000	0.000
151	A	267	ASN	0	-0.030	0.007	9.939	-0.567	-0.567	0.000	0.000	0.000	0.000
152	A	268	LYS	1	0.961	0.954	8.319	23.648	23.648	0.000	0.000	0.000	0.000
153	A	269	GLN	0	-0.045	-0.028	9.243	1.978	1.978	0.000	0.000	0.000	0.000
154	A	270	ALA	0	0.041	0.025	10.921	1.371	1.371	0.000	0.000	0.000	0.000
155	A	271	GLU	-1	-0.909	-0.951	13.417	-18.227	-18.227	0.000	0.000	0.000	0.000
156	A	272	GLN	0	0.005	-0.023	11.744	1.181	1.181	0.000	0.000	0.000	0.000
157	A	273	ALA	0	0.004	0.004	14.854	0.876	0.876	0.000	0.000	0.000	0.000
158	A	274	ILE	0	0.012	0.013	16.469	0.994	0.994	0.000	0.000	0.000	0.000
159	A	275	LEU	0	-0.043	-0.028	16.479	0.876	0.876	0.000	0.000	0.000	0.000
160	A	276	HIS	0	-0.036	-0.023	15.601	0.962	0.962	0.000	0.000	0.000	0.000
161	A	277	GLU	-1	-0.973	-0.974	20.090	-13.396	-13.396	0.000	0.000	0.000	0.000
162	A	278	ASN	0	-0.078	-0.051	22.368	1.075	1.075	0.000	0.000	0.000	0.000
163	A	279	ALA	0	-0.043	0.008	22.979	0.422	0.422	0.000	0.000	0.000	0.000
164	A	280	GLU	-1	-0.917	-0.958	24.904	-10.435	-10.435	0.000	0.000	0.000	0.000
165	A	281	SER	0	-0.050	-0.035	24.697	0.288	0.288	0.000	0.000	0.000	0.000
166	A	282	GLN	0	-0.013	0.009	23.138	-0.600	-0.600	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:108:LYS)