FMO DATABASE

FMODB ID: JL3Q9

Calculation Name: 2Z16-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Z16

Chain ID: A

ChEMBL ID:

UniProt ID: A4PIH9

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptHSide
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	161
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1593958.231862
FMO2-HF: Nuclear repulsion	1531546.973179
FMO2-HF: Total energy	-62411.258683
FMO2-MP2: Total energy	-62590.621568

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:SER)

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

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.
-0.727	0.31	-0.007	-0.413	-0.617	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : -0.009

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	0	GLY	0	0.051	0.030	3.826	-0.788	0.249	-0.007	-0.413	-0.617	0.001
4	A	1	MET	0	0.088	0.017	6.071	0.491	0.491	0.000	0.000	0.000	0.000
5	A	2	SER	0	-0.041	0.014	9.091	0.218	0.218	0.000	0.000	0.000	0.000
6	A	3	LEU	0	0.049	0.024	7.165	0.138	0.138	0.000	0.000	0.000	0.000
7	A	4	LEU	0	-0.018	-0.005	5.749	0.216	0.216	0.000	0.000	0.000	0.000
8	A	5	THR	0	0.034	-0.004	10.072	0.150	0.150	0.000	0.000	0.000	0.000
9	A	6	GLU	-1	-0.860	-0.919	13.363	-0.260	-0.260	0.000	0.000	0.000	0.000
10	A	7	VAL	0	-0.021	-0.016	11.599	0.087	0.087	0.000	0.000	0.000	0.000
11	A	8	GLU	-1	-0.906	-0.961	13.256	-0.340	-0.340	0.000	0.000	0.000	0.000
12	A	9	THR	0	-0.055	-0.032	15.803	0.048	0.048	0.000	0.000	0.000	0.000
13	A	10	TYR	0	0.016	-0.010	16.991	0.045	0.045	0.000	0.000	0.000	0.000
14	A	11	VAL	0	0.000	0.003	16.230	0.031	0.031	0.000	0.000	0.000	0.000
15	A	12	LEU	0	-0.011	-0.024	19.212	0.023	0.023	0.000	0.000	0.000	0.000
16	A	13	SER	0	-0.064	-0.041	21.469	0.015	0.015	0.000	0.000	0.000	0.000
17	A	14	ILE	0	0.021	0.027	22.604	0.012	0.012	0.000	0.000	0.000	0.000
18	A	15	ILE	0	-0.084	-0.029	22.418	0.013	0.013	0.000	0.000	0.000	0.000
19	A	16	PRO	0	0.050	0.033	25.857	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	17	SER	0	0.016	-0.015	28.382	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	18	GLY	0	0.044	0.022	29.084	0.007	0.007	0.000	0.000	0.000	0.000
22	A	19	PRO	0	0.031	0.004	28.267	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	20	LEU	0	0.022	0.009	25.735	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	21	LYS	1	0.877	0.944	24.242	0.106	0.106	0.000	0.000	0.000	0.000
25	A	22	ALA	0	0.027	0.019	23.143	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	23	GLU	-1	-0.834	-0.915	22.746	-0.078	-0.078	0.000	0.000	0.000	0.000
27	A	24	ILE	0	-0.041	-0.030	19.921	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	25	ALA	0	-0.001	0.004	18.877	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	26	GLN	0	-0.021	-0.003	17.772	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	27	LYS	1	0.870	0.927	17.253	0.068	0.068	0.000	0.000	0.000	0.000
31	A	28	LEU	0	-0.032	-0.028	14.687	0.004	0.004	0.000	0.000	0.000	0.000
32	A	29	GLU	-1	-0.775	-0.857	13.031	-0.308	-0.308	0.000	0.000	0.000	0.000
33	A	30	ASP	-1	-0.842	-0.926	12.628	-0.251	-0.251	0.000	0.000	0.000	0.000
34	A	31	VAL	0	-0.071	-0.034	10.838	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	32	PHE	0	-0.058	-0.033	8.696	0.036	0.036	0.000	0.000	0.000	0.000
36	A	33	ALA	0	-0.001	0.005	7.590	-0.202	-0.202	0.000	0.000	0.000	0.000
37	A	34	GLY	0	-0.030	0.002	8.544	-0.078	-0.078	0.000	0.000	0.000	0.000
38	A	35	LYS	1	0.742	0.851	9.262	0.329	0.329	0.000	0.000	0.000	0.000
39	A	36	ASN	0	-0.007	-0.014	12.396	0.056	0.056	0.000	0.000	0.000	0.000
40	A	37	THR	0	0.042	0.014	10.746	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	38	ASP	-1	-0.865	-0.920	13.363	0.042	0.042	0.000	0.000	0.000	0.000
42	A	39	LEU	0	0.035	0.007	14.456	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	40	GLU	-1	-0.759	-0.857	16.930	0.053	0.053	0.000	0.000	0.000	0.000
44	A	41	ALA	0	0.052	0.027	20.494	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	42	LEU	0	-0.006	0.011	15.359	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	43	MET	0	-0.064	-0.028	17.582	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	44	GLU	-1	-0.974	-0.984	21.377	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	45	TRP	0	0.016	0.016	21.308	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	46	LEU	0	0.017	0.012	19.442	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	47	LYS	1	0.905	0.958	23.620	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	48	THR	0	-0.040	-0.032	26.489	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	49	ARG	1	0.879	0.952	25.200	0.035	0.035	0.000	0.000	0.000	0.000
53	A	50	PRO	0	0.041	0.027	28.256	0.004	0.004	0.000	0.000	0.000	0.000
54	A	51	ILE	0	0.019	0.011	29.657	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	52	LEU	0	-0.033	-0.018	24.464	0.001	0.001	0.000	0.000	0.000	0.000
56	A	53	SER	0	0.044	0.015	27.832	0.007	0.007	0.000	0.000	0.000	0.000
57	A	54	PRO	0	0.042	-0.007	27.337	0.000	0.000	0.000	0.000	0.000	0.000
58	A	55	LEU	0	0.062	0.029	24.913	0.004	0.004	0.000	0.000	0.000	0.000
59	A	56	THR	0	0.040	0.038	23.880	0.003	0.003	0.000	0.000	0.000	0.000
60	A	57	LYS	1	0.844	0.925	22.399	0.018	0.018	0.000	0.000	0.000	0.000
61	A	58	GLY	0	-0.013	-0.007	21.833	0.006	0.006	0.000	0.000	0.000	0.000
62	A	59	ILE	0	0.021	0.006	18.856	0.014	0.014	0.000	0.000	0.000	0.000
63	A	60	LEU	0	0.027	0.014	17.883	0.007	0.007	0.000	0.000	0.000	0.000
64	A	61	GLY	0	0.018	0.005	16.995	0.007	0.007	0.000	0.000	0.000	0.000
65	A	62	PHE	0	-0.045	-0.014	14.390	0.030	0.030	0.000	0.000	0.000	0.000
66	A	63	VAL	0	0.036	0.015	12.849	0.041	0.041	0.000	0.000	0.000	0.000
67	A	64	PHE	0	0.037	0.008	12.202	0.039	0.039	0.000	0.000	0.000	0.000
68	A	65	THR	0	-0.032	-0.043	12.275	0.032	0.032	0.000	0.000	0.000	0.000
69	A	66	LEU	0	-0.062	-0.015	9.610	0.042	0.042	0.000	0.000	0.000	0.000
70	A	67	THR	0	-0.035	-0.031	7.769	0.185	0.185	0.000	0.000	0.000	0.000
71	A	68	VAL	0	-0.028	0.010	7.907	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	69	PRO	0	-0.028	-0.010	7.672	0.041	0.041	0.000	0.000	0.000	0.000
73	A	70	SER	0	0.007	-0.017	9.475	0.017	0.017	0.000	0.000	0.000	0.000
74	A	71	GLU	-1	-0.746	-0.811	13.088	0.118	0.118	0.000	0.000	0.000	0.000
75	A	72	ARG	1	0.833	0.878	14.124	-0.178	-0.178	0.000	0.000	0.000	0.000
76	A	73	GLY	0	0.015	0.007	17.895	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	74	LEU	0	-0.012	-0.010	19.524	0.011	0.011	0.000	0.000	0.000	0.000
78	A	75	GLN	0	0.034	0.018	21.345	0.003	0.003	0.000	0.000	0.000	0.000
79	A	76	ARG	1	0.770	0.902	19.076	-0.098	-0.098	0.000	0.000	0.000	0.000
80	A	77	ARG	1	0.906	0.917	21.567	-0.045	-0.045	0.000	0.000	0.000	0.000
81	A	78	ARG	1	0.928	0.944	23.522	-0.040	-0.040	0.000	0.000	0.000	0.000
82	A	79	PHE	0	0.007	-0.010	22.534	0.000	0.000	0.000	0.000	0.000	0.000
83	A	80	VAL	0	0.053	0.046	20.155	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	81	GLN	0	0.017	-0.021	22.767	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	82	ASN	0	-0.053	-0.022	25.052	0.000	0.000	0.000	0.000	0.000	0.000
86	A	83	ALA	0	-0.020	0.014	25.279	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	84	LEU	0	-0.032	-0.004	20.925	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	85	ASN	0	-0.056	-0.040	25.441	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	86	GLY	0	-0.013	-0.018	28.185	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	87	ASN	0	-0.015	-0.015	29.306	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	88	GLY	0	0.057	0.031	31.371	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	89	ASH	0	-0.022	-0.012	32.060	0.001	0.001	0.000	0.000	0.000	0.000
93	A	90	PRO	0	0.047	0.034	32.179	0.002	0.002	0.000	0.000	0.000	0.000
94	A	91	ASN	0	0.101	0.049	33.155	0.003	0.003	0.000	0.000	0.000	0.000
95	A	92	ASN	0	-0.005	-0.007	29.531	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	93	MET	0	0.021	0.011	28.489	0.002	0.002	0.000	0.000	0.000	0.000
97	A	94	ASP	-1	-0.880	-0.924	28.521	0.024	0.024	0.000	0.000	0.000	0.000
98	A	95	ARG	1	0.831	0.912	28.514	0.009	0.009	0.000	0.000	0.000	0.000
99	A	96	ALA	0	0.078	0.049	24.672	0.000	0.000	0.000	0.000	0.000	0.000
100	A	97	VAL	0	0.033	0.019	23.923	0.005	0.005	0.000	0.000	0.000	0.000
101	A	98	LYS	1	0.850	0.915	24.481	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	99	LEU	0	0.018	0.025	21.259	0.003	0.003	0.000	0.000	0.000	0.000
103	A	100	TYR	0	0.046	-0.010	17.440	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	101	LYS	1	0.912	0.951	19.650	-0.041	-0.041	0.000	0.000	0.000	0.000
105	A	102	LYS	1	0.874	0.930	20.854	0.007	0.007	0.000	0.000	0.000	0.000
106	A	103	LEU	0	0.077	0.036	16.584	0.000	0.000	0.000	0.000	0.000	0.000
107	A	104	LYS	1	0.892	0.956	15.851	-0.128	-0.128	0.000	0.000	0.000	0.000
108	A	105	ARG	1	0.878	0.944	16.099	-0.023	-0.023	0.000	0.000	0.000	0.000
109	A	106	GLU	-1	-0.896	-0.925	15.375	-0.038	-0.038	0.000	0.000	0.000	0.000
110	A	107	ILE	0	0.004	-0.011	10.682	0.032	0.032	0.000	0.000	0.000	0.000
111	A	108	THR	0	0.033	0.017	10.559	-0.027	-0.027	0.000	0.000	0.000	0.000
112	A	109	PHE	0	0.007	-0.006	11.403	0.052	0.052	0.000	0.000	0.000	0.000
113	A	110	HIS	0	0.057	0.005	12.920	0.071	0.071	0.000	0.000	0.000	0.000
114	A	111	GLY	0	0.014	0.036	15.645	0.025	0.025	0.000	0.000	0.000	0.000
115	A	112	ALA	0	-0.018	-0.015	14.923	0.025	0.025	0.000	0.000	0.000	0.000
116	A	113	LYS	1	0.803	0.884	16.801	0.169	0.169	0.000	0.000	0.000	0.000
117	A	114	GLU	-1	-0.904	-0.939	18.627	-0.072	-0.072	0.000	0.000	0.000	0.000
118	A	115	VAL	0	-0.064	-0.031	20.207	0.016	0.016	0.000	0.000	0.000	0.000
119	A	116	ALA	0	-0.022	-0.029	19.934	0.010	0.010	0.000	0.000	0.000	0.000
120	A	117	LEU	0	0.058	0.034	21.919	0.009	0.009	0.000	0.000	0.000	0.000
121	A	118	SER	0	-0.058	-0.004	24.253	0.006	0.006	0.000	0.000	0.000	0.000
122	A	119	TYR	0	-0.120	-0.070	25.110	0.012	0.012	0.000	0.000	0.000	0.000
123	A	120	SER	0	0.054	0.035	27.127	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	121	THR	0	0.098	0.034	26.204	0.004	0.004	0.000	0.000	0.000	0.000
125	A	122	GLY	0	0.025	0.012	26.288	0.003	0.003	0.000	0.000	0.000	0.000
126	A	123	ALA	0	-0.051	-0.033	26.954	0.006	0.006	0.000	0.000	0.000	0.000
127	A	124	LEU	0	-0.008	0.014	21.988	0.011	0.011	0.000	0.000	0.000	0.000
128	A	125	ALA	0	0.024	0.013	22.201	0.007	0.007	0.000	0.000	0.000	0.000
129	A	126	SER	0	0.033	0.015	23.319	0.010	0.010	0.000	0.000	0.000	0.000
130	A	127	CYS	0	-0.030	-0.017	19.769	0.011	0.011	0.000	0.000	0.000	0.000
131	A	128	MET	0	0.013	0.023	18.190	0.013	0.013	0.000	0.000	0.000	0.000
132	A	129	GLY	0	0.059	0.038	19.432	0.017	0.017	0.000	0.000	0.000	0.000
133	A	130	LEU	0	-0.071	-0.039	21.350	0.013	0.013	0.000	0.000	0.000	0.000
134	A	131	ILE	0	0.042	0.015	14.922	0.013	0.013	0.000	0.000	0.000	0.000
135	A	132	TYR	0	0.009	0.019	16.725	0.020	0.020	0.000	0.000	0.000	0.000
136	A	133	ASN	0	-0.005	0.008	18.131	0.012	0.012	0.000	0.000	0.000	0.000
137	A	134	ARG	1	0.808	0.903	17.774	-0.096	-0.096	0.000	0.000	0.000	0.000
138	A	135	MET	0	0.087	0.059	12.876	0.025	0.025	0.000	0.000	0.000	0.000
139	A	136	GLY	0	0.037	0.020	10.803	0.005	0.005	0.000	0.000	0.000	0.000
140	A	137	THR	0	-0.093	-0.045	11.834	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	138	VAL	0	0.010	0.004	12.197	-0.029	-0.029	0.000	0.000	0.000	0.000
142	A	139	THR	0	0.027	0.014	7.965	0.059	0.059	0.000	0.000	0.000	0.000
143	A	140	THR	0	0.056	0.013	5.798	-0.032	-0.032	0.000	0.000	0.000	0.000
144	A	141	GLU	-1	-0.802	-0.897	7.453	-0.735	-0.735	0.000	0.000	0.000	0.000
145	A	142	VAL	0	-0.014	0.006	9.147	0.004	0.004	0.000	0.000	0.000	0.000
146	A	143	ALA	0	-0.046	-0.025	10.964	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	144	PHE	0	0.028	-0.008	7.674	0.004	0.004	0.000	0.000	0.000	0.000
148	A	145	GLY	0	0.069	0.039	12.597	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	146	LEU	0	-0.032	-0.015	14.947	0.008	0.008	0.000	0.000	0.000	0.000
150	A	147	VAL	0	0.002	-0.001	15.205	0.002	0.002	0.000	0.000	0.000	0.000
151	A	148	CYS	0	-0.011	0.012	15.439	0.002	0.002	0.000	0.000	0.000	0.000
152	A	149	ALA	0	0.040	0.036	18.167	0.001	0.001	0.000	0.000	0.000	0.000
153	A	150	THR	0	-0.053	-0.054	20.379	0.011	0.011	0.000	0.000	0.000	0.000
154	A	151	CYS	0	-0.085	-0.053	19.896	0.005	0.005	0.000	0.000	0.000	0.000
155	A	152	GLU	-1	-0.725	-0.843	22.209	-0.127	-0.127	0.000	0.000	0.000	0.000
156	A	153	GLN	0	0.015	-0.006	23.986	0.010	0.010	0.000	0.000	0.000	0.000
157	A	154	ILE	0	-0.063	-0.029	24.354	0.006	0.006	0.000	0.000	0.000	0.000
158	A	155	ALA	0	0.024	0.018	25.832	0.004	0.004	0.000	0.000	0.000	0.000
159	A	156	ASP	-1	-0.883	-0.931	27.806	-0.082	-0.082	0.000	0.000	0.000	0.000
160	A	157	SER	0	-0.174	-0.084	29.996	0.007	0.007	0.000	0.000	0.000	0.000
161	A	158	GLN	0	-0.095	-0.042	28.490	0.000	0.000	0.000	0.000	0.000	0.000

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