FMO DATABASE

FMODB ID: 16NLZ

Calculation Name: 2QZ8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QZ8

Chain ID: A

ChEMBL ID:

UniProt ID: P96896

Base Structure: X-ray

Registration Date: 2023-09-27

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	146
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1167286.409191
FMO2-HF: Nuclear repulsion	1111317.635308
FMO2-HF: Total energy	-55968.773883
FMO2-MP2: Total energy	-56134.221102

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:5:LEU)

Summations of interaction energy for fragment #1(A:5: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.
-9.332	-2.067	5.971	-3.597	-9.639	-0.005

Interaction energy analysis for fragmet #1(A:5:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.044

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	7	ASP	-1	-0.860	-0.948	3.692	-3.689	-2.098	-0.007	-0.690	-0.894	0.002
4	A	8	ILE	0	-0.040	-0.020	5.796	0.305	0.305	0.000	0.000	0.000	0.000
5	A	9	ASP	-1	-0.724	-0.864	2.067	-0.779	0.326	2.630	-1.311	-2.425	-0.007
6	A	10	ARG	1	0.886	0.954	2.340	-0.456	1.541	1.663	-0.865	-2.794	0.002
7	A	11	ILE	0	0.016	0.016	4.054	0.184	0.380	0.002	-0.018	-0.180	0.000
8	A	12	LEU	0	-0.007	0.005	6.015	0.169	0.169	0.000	0.000	0.000	0.000
9	A	13	VAL	0	0.023	0.009	2.341	-0.588	-0.044	0.639	-0.228	-0.955	-0.001
10	A	14	ARG	1	0.855	0.912	5.502	0.823	0.823	0.000	0.000	0.000	0.000
11	A	15	GLU	-1	-0.870	-0.930	7.879	-0.271	-0.271	0.000	0.000	0.000	0.000
12	A	16	LEU	0	-0.023	-0.016	7.708	0.053	0.053	0.000	0.000	0.000	0.000
13	A	17	ALA	0	-0.029	-0.015	8.525	0.043	0.043	0.000	0.000	0.000	0.000
14	A	18	ALA	0	-0.065	-0.019	10.333	0.037	0.037	0.000	0.000	0.000	0.000
15	A	19	ASP	-1	-0.799	-0.890	13.184	-0.112	-0.112	0.000	0.000	0.000	0.000
16	A	20	GLY	0	0.041	0.025	13.325	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	21	ARG	1	0.780	0.865	14.373	0.127	0.127	0.000	0.000	0.000	0.000
18	A	22	VAL	0	-0.043	0.010	12.849	0.013	0.013	0.000	0.000	0.000	0.000
19	A	23	THR	0	0.040	0.013	15.617	0.009	0.009	0.000	0.000	0.000	0.000
20	A	24	LEU	0	0.028	-0.015	14.796	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	25	SER	0	0.008	-0.006	16.030	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	26	GLU	-1	-0.871	-0.929	17.182	-0.145	-0.145	0.000	0.000	0.000	0.000
23	A	27	LEU	0	0.036	0.013	10.876	-0.028	-0.028	0.000	0.000	0.000	0.000
24	A	28	ALA	0	-0.029	-0.010	13.188	-0.034	-0.034	0.000	0.000	0.000	0.000
25	A	29	THR	0	-0.049	-0.012	15.263	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	30	ARG	1	0.878	0.928	13.184	0.233	0.233	0.000	0.000	0.000	0.000
27	A	31	ALA	0	-0.063	-0.023	10.353	-0.051	-0.051	0.000	0.000	0.000	0.000
28	A	32	GLY	0	0.013	0.014	12.077	-0.022	-0.022	0.000	0.000	0.000	0.000
29	A	33	LEU	0	-0.075	-0.048	10.602	0.038	0.038	0.000	0.000	0.000	0.000
30	A	34	SER	0	0.036	0.020	15.161	0.003	0.003	0.000	0.000	0.000	0.000
31	A	35	VAL	0	0.105	0.024	15.498	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	36	SER	0	0.022	-0.004	16.133	0.003	0.003	0.000	0.000	0.000	0.000
33	A	37	ALA	0	0.005	0.024	13.178	0.029	0.029	0.000	0.000	0.000	0.000
34	A	38	VAL	0	0.029	0.054	11.273	0.039	0.039	0.000	0.000	0.000	0.000
35	A	39	GLN	0	0.061	0.038	11.417	0.009	0.009	0.000	0.000	0.000	0.000
36	A	40	SER	0	-0.065	-0.044	12.417	0.036	0.036	0.000	0.000	0.000	0.000
37	A	41	ARG	1	0.869	0.929	5.750	0.121	0.121	0.000	0.000	0.000	0.000
38	A	42	VAL	0	0.009	0.014	7.652	0.047	0.047	0.000	0.000	0.000	0.000
39	A	43	ARG	1	0.905	0.936	8.992	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	44	ARG	1	0.802	0.900	2.939	-1.852	-1.424	0.062	-0.100	-0.391	0.001
41	A	45	LEU	0	-0.036	-0.032	2.761	-0.557	0.028	0.480	-0.157	-0.907	-0.001
42	A	46	GLU	-1	-0.777	-0.871	5.754	-0.045	-0.045	0.000	0.000	0.000	0.000
43	A	47	SER	0	-0.049	-0.018	9.033	0.050	0.050	0.000	0.000	0.000	0.000
44	A	48	ARG	1	0.864	0.924	4.958	-1.970	-1.970	0.000	0.000	0.000	0.000
45	A	49	GLY	0	0.048	0.029	7.710	0.011	0.011	0.000	0.000	0.000	0.000
46	A	50	VAL	0	-0.093	-0.037	2.699	-0.984	-0.165	0.502	-0.228	-1.093	-0.001
47	A	51	VAL	0	-0.030	-0.015	5.665	-0.123	-0.123	0.000	0.000	0.000	0.000
48	A	52	GLN	0	0.014	-0.004	8.081	0.055	0.055	0.000	0.000	0.000	0.000
49	A	53	GLY	0	0.019	0.011	11.293	0.035	0.035	0.000	0.000	0.000	0.000
50	A	54	TYR	0	-0.051	-0.041	11.608	-0.045	-0.045	0.000	0.000	0.000	0.000
51	A	55	SER	0	-0.014	0.004	15.385	0.001	0.001	0.000	0.000	0.000	0.000
52	A	56	ALA	0	0.021	0.008	17.871	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	57	ARG	1	0.927	0.966	17.620	0.099	0.099	0.000	0.000	0.000	0.000
54	A	58	ILE	0	0.005	0.008	21.003	0.000	0.000	0.000	0.000	0.000	0.000
55	A	59	ASN	0	0.027	0.007	24.771	0.000	0.000	0.000	0.000	0.000	0.000
56	A	60	PRO	0	0.039	0.016	25.959	0.004	0.004	0.000	0.000	0.000	0.000
57	A	61	GLU	-1	-0.890	-0.945	28.567	-0.044	-0.044	0.000	0.000	0.000	0.000
58	A	62	ALA	0	-0.081	-0.035	30.443	0.003	0.003	0.000	0.000	0.000	0.000
59	A	63	VAL	0	-0.055	-0.029	29.427	0.002	0.002	0.000	0.000	0.000	0.000
60	A	64	GLY	0	0.010	0.013	32.342	0.003	0.003	0.000	0.000	0.000	0.000
61	A	65	HIS	0	-0.009	-0.016	29.056	0.002	0.002	0.000	0.000	0.000	0.000
62	A	66	LEU	0	-0.013	-0.006	32.262	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	67	LEU	0	-0.015	0.023	33.887	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	68	SER	0	0.031	0.024	28.888	0.000	0.000	0.000	0.000	0.000	0.000
65	A	69	ALA	0	-0.007	-0.016	29.885	0.000	0.000	0.000	0.000	0.000	0.000
66	A	70	PHE	0	0.032	0.018	24.017	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	71	VAL	0	-0.028	-0.015	28.911	0.002	0.002	0.000	0.000	0.000	0.000
68	A	72	ALA	0	0.015	0.019	29.334	0.000	0.000	0.000	0.000	0.000	0.000
69	A	73	ILE	0	-0.005	-0.014	29.064	0.002	0.002	0.000	0.000	0.000	0.000
70	A	74	THR	0	0.019	0.000	31.222	0.000	0.000	0.000	0.000	0.000	0.000
71	A	75	PRO	0	0.069	0.036	32.118	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	76	LEU	0	-0.077	-0.048	35.154	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	77	ASP	-1	-0.841	-0.909	37.995	0.015	0.015	0.000	0.000	0.000	0.000
74	A	78	PRO	0	-0.035	-0.023	35.297	0.002	0.002	0.000	0.000	0.000	0.000
75	A	79	SER	0	-0.080	-0.041	35.124	0.002	0.002	0.000	0.000	0.000	0.000
76	A	80	GLN	0	-0.055	-0.015	36.207	0.005	0.005	0.000	0.000	0.000	0.000
77	A	81	PRO	0	0.009	0.002	31.065	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	82	ASP	-1	-0.786	-0.863	30.071	0.018	0.018	0.000	0.000	0.000	0.000
79	A	83	ASP	-1	-0.933	-0.967	28.543	0.041	0.041	0.000	0.000	0.000	0.000
80	A	84	ALA	0	-0.014	-0.023	29.409	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	85	PRO	0	0.013	-0.013	24.500	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	86	ALA	0	0.055	0.034	26.087	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	87	ARG	1	0.863	0.938	26.921	-0.025	-0.025	0.000	0.000	0.000	0.000
84	A	88	LEU	0	-0.047	-0.036	28.693	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	89	GLU	-1	-0.924	-0.944	22.548	0.026	0.026	0.000	0.000	0.000	0.000
86	A	90	HIS	0	-0.069	-0.032	26.825	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	91	ILE	0	-0.088	-0.044	29.133	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	92	GLU	-1	-0.899	-0.955	27.857	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.944	-0.971	27.687	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	94	VAL	0	-0.047	-0.032	25.224	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	95	GLU	-1	-0.869	-0.917	21.790	-0.062	-0.062	0.000	0.000	0.000	0.000
92	A	96	SER	0	-0.039	-0.034	20.453	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	97	CYS	0	0.027	0.005	21.300	0.004	0.004	0.000	0.000	0.000	0.000
94	A	98	TYR	0	-0.031	0.002	17.604	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	99	SER	0	0.033	0.021	21.625	0.000	0.000	0.000	0.000	0.000	0.000
96	A	100	VAL	0	-0.061	-0.032	22.148	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	101	ALA	0	0.003	0.006	24.389	0.006	0.006	0.000	0.000	0.000	0.000
98	A	102	GLY	0	-0.030	-0.023	26.305	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	103	GLU	-1	-0.945	-0.979	29.793	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	104	GLU	-1	-0.827	-0.885	30.430	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	105	SER	0	-0.022	-0.013	28.935	0.000	0.000	0.000	0.000	0.000	0.000
102	A	106	TYR	0	-0.023	-0.064	24.974	0.001	0.001	0.000	0.000	0.000	0.000
103	A	107	VAL	0	-0.017	0.004	24.894	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	108	MET	0	0.006	0.005	24.687	0.001	0.001	0.000	0.000	0.000	0.000
105	A	109	LEU	0	-0.064	-0.001	23.114	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	110	VAL	0	0.016	0.016	25.983	0.002	0.002	0.000	0.000	0.000	0.000
107	A	111	ARG	1	0.836	0.886	23.705	0.053	0.053	0.000	0.000	0.000	0.000
108	A	112	VAL	0	0.027	0.014	30.119	0.003	0.003	0.000	0.000	0.000	0.000
109	A	113	ALA	0	0.046	0.024	33.722	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	114	SER	0	0.007	-0.010	36.486	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	115	ALA	0	0.065	0.016	38.177	0.000	0.000	0.000	0.000	0.000	0.000
112	A	116	ARG	1	0.974	0.985	40.117	0.014	0.014	0.000	0.000	0.000	0.000
113	A	117	ALA	0	0.041	0.027	37.647	0.001	0.001	0.000	0.000	0.000	0.000
114	A	118	LEU	0	-0.002	0.011	34.395	0.001	0.001	0.000	0.000	0.000	0.000
115	A	119	GLU	-1	-0.948	-0.977	37.290	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	120	ASP	-1	-0.910	-0.957	39.625	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	121	LEU	0	-0.008	-0.005	31.898	0.002	0.002	0.000	0.000	0.000	0.000
118	A	122	LEU	0	-0.016	-0.014	34.720	0.002	0.002	0.000	0.000	0.000	0.000
119	A	123	GLN	0	0.000	0.005	36.840	0.001	0.001	0.000	0.000	0.000	0.000
120	A	124	ARG	1	0.983	1.002	33.890	0.002	0.002	0.000	0.000	0.000	0.000
121	A	125	ILE	0	0.035	0.025	31.635	0.003	0.003	0.000	0.000	0.000	0.000
122	A	126	ARG	1	0.857	0.929	34.924	0.009	0.009	0.000	0.000	0.000	0.000
123	A	127	THR	0	-0.031	-0.020	37.470	0.001	0.001	0.000	0.000	0.000	0.000
124	A	128	THR	0	-0.066	-0.030	33.798	0.002	0.002	0.000	0.000	0.000	0.000
125	A	129	ALA	0	-0.002	-0.008	32.679	0.003	0.003	0.000	0.000	0.000	0.000
126	A	130	ASN	0	-0.006	0.019	34.669	0.000	0.000	0.000	0.000	0.000	0.000
127	A	131	VAL	0	-0.006	0.004	32.932	0.000	0.000	0.000	0.000	0.000	0.000
128	A	132	ARG	1	0.935	0.962	36.262	0.002	0.002	0.000	0.000	0.000	0.000
129	A	133	THR	0	0.007	-0.014	34.346	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	134	ARG	1	0.840	0.908	31.657	0.027	0.027	0.000	0.000	0.000	0.000
131	A	135	SER	0	0.002	0.004	33.327	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	136	THR	0	-0.024	-0.019	31.337	0.000	0.000	0.000	0.000	0.000	0.000
133	A	137	ILE	0	0.005	-0.005	31.914	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	138	ILE	0	-0.020	0.004	27.545	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	139	LEU	0	-0.025	-0.010	31.748	0.002	0.002	0.000	0.000	0.000	0.000
136	A	140	ASN	0	0.027	-0.004	31.137	0.002	0.002	0.000	0.000	0.000	0.000
137	A	141	THR	0	-0.001	0.013	25.216	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	142	PHE	0	-0.020	-0.007	27.092	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	143	TYR	0	-0.006	-0.023	21.780	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	144	SER	0	-0.030	-0.012	20.818	0.004	0.004	0.000	0.000	0.000	0.000
141	A	145	ASP	-1	-0.841	-0.928	16.791	-0.116	-0.116	0.000	0.000	0.000	0.000
142	A	146	ARG	1	0.914	0.966	16.207	0.144	0.144	0.000	0.000	0.000	0.000
143	A	147	GLN	0	0.026	0.011	10.620	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	148	HIS	0	0.024	0.017	11.391	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	149	ILE	0	0.015	0.015	5.484	-0.022	-0.022	0.000	0.000	0.000	0.000
146	A	150	PRO	0	0.021	0.033	6.696	-0.059	-0.059	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:LEU)