FMO DATABASE

FMODB ID: LNZV9

Calculation Name: 2QSJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QSJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5LQW4

Base Structure: X-ray

Registration Date: 2023-09-21

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	131
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1079661.369444
FMO2-HF: Nuclear repulsion	1031466.633921
FMO2-HF: Total energy	-48194.735523
FMO2-MP2: Total energy	-48338.639609

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:1:LEU)

Summations of interaction energy for fragment #1(A:1: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.
-19.31	-13.081	7.546	-5.198	-8.576	-0.036

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.082 / q_NPA : -0.045

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

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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	3	VAL	0	-0.006	-0.006	2.954	-2.889	0.658	0.208	-1.653	-2.101	-0.004
4	A	4	VAL	0	0.012	0.010	5.071	0.561	0.615	-0.001	-0.004	-0.049	0.000
5	A	5	LEU	0	0.016	0.016	8.423	0.177	0.177	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.044	-0.026	11.048	0.067	0.067	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.009	0.004	13.965	0.066	0.066	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.740	-0.887	17.163	-0.316	-0.316	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.793	-0.867	19.554	-0.220	-0.220	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.080	-0.046	21.555	0.051	0.051	0.000	0.000	0.000	0.000
11	A	11	HIS	0	0.027	0.000	16.390	-0.043	-0.043	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.042	-0.030	18.377	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.023	0.019	18.636	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.809	0.890	14.943	0.245	0.245	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.015	-0.018	14.283	-0.048	-0.048	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.011	-0.005	14.926	0.009	0.009	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.029	0.012	13.938	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.866	0.921	8.303	0.115	0.115	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.058	-0.029	10.405	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.030	-0.010	12.232	0.032	0.032	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.005	-0.005	9.794	0.038	0.038	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.782	-0.880	6.415	-0.469	-0.469	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.053	-0.015	8.232	0.170	0.170	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.071	-0.031	11.015	0.095	0.095	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.002	0.004	7.625	0.010	0.010	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.008	-0.010	6.779	-0.045	-0.045	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.028	-0.014	2.842	0.397	0.874	0.222	-0.123	-0.576	0.001
28	A	28	MET	0	-0.009	0.023	2.373	-6.063	-5.137	5.006	-2.667	-3.265	-0.032
29	A	29	ARG	1	0.817	0.893	2.305	-0.344	0.787	2.111	-0.724	-2.518	-0.001
30	A	30	VAL	0	-0.017	-0.005	4.293	-0.418	-0.324	0.000	-0.027	-0.067	0.000
31	A	31	GLU	-1	-0.842	-0.906	6.682	-0.267	-0.267	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.014	-0.007	9.338	-0.067	-0.067	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.006	-0.006	13.125	0.042	0.042	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.864	-0.924	16.017	-0.212	-0.212	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.009	-0.019	19.610	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.062	0.037	19.586	-0.033	-0.033	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.007	0.001	20.223	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.895	-0.923	18.333	-0.255	-0.255	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.021	-0.017	15.842	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.016	-0.012	16.013	-0.040	-0.040	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.011	0.007	17.927	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	PHE	0	-0.039	-0.025	8.604	0.039	0.039	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.001	-0.008	12.610	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.910	-0.952	14.603	-0.316	-0.316	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.134	-0.038	14.735	0.026	0.026	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.948	-0.988	13.521	-0.291	-0.291	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.131	-0.055	9.341	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.005	-0.001	7.071	0.058	0.058	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.051	-0.043	7.316	-0.314	-0.314	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.821	-0.899	6.039	-5.414	-5.414	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.059	-0.036	9.347	0.408	0.408	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.000	0.013	11.065	-0.058	-0.058	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.039	-0.014	13.411	0.087	0.087	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.018	-0.004	15.688	0.025	0.025	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.788	-0.912	18.945	-0.293	-0.293	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.005	-0.010	21.610	0.007	0.007	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.049	-0.026	25.250	0.018	0.018	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.106	-0.054	27.984	0.021	0.021	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.063	-0.011	24.922	0.018	0.018	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.797	-0.912	23.283	-0.287	-0.287	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.008	-0.007	25.901	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.826	-0.885	25.653	-0.243	-0.243	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.028	0.012	26.049	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.033	0.000	26.067	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.876	-0.934	26.805	-0.280	-0.280	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.073	0.035	24.040	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.015	-0.002	21.587	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.042	-0.030	22.939	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.680	0.798	23.330	0.270	0.270	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.028	0.005	17.398	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.815	0.901	18.729	0.639	0.639	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.899	0.940	21.539	0.292	0.292	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.060	-0.019	16.190	0.018	0.018	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.773	-0.860	15.809	-0.769	-0.769	0.000	0.000	0.000	0.000
75	A	75	PRO	0	-0.058	-0.028	18.086	-0.064	-0.064	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.130	-0.079	15.548	-0.041	-0.041	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.025	0.001	13.080	-0.274	-0.274	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.051	0.028	14.178	0.148	0.148	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.003	-0.016	15.005	-0.069	-0.069	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.027	0.010	16.934	0.075	0.075	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.011	0.003	18.405	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.003	0.005	17.716	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.002	-0.030	21.214	0.027	0.027	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.004	0.010	24.794	0.008	0.008	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.853	-0.904	27.663	-0.211	-0.211	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.092	-0.065	28.410	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.829	-0.893	30.508	-0.196	-0.196	0.000	0.000	0.000	0.000
88	A	88	HIS	0	0.011	0.005	31.266	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.794	-0.873	32.773	-0.208	-0.208	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.018	0.020	28.193	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.008	0.000	27.579	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.742	0.835	28.705	0.198	0.198	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.003	-0.013	30.745	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.000	-0.007	25.381	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.007	-0.007	25.383	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.921	-0.941	27.225	-0.238	-0.238	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.078	-0.035	26.734	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.008	-0.004	24.380	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.028	-0.007	21.791	-0.047	-0.047	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.757	-0.864	18.300	-0.681	-0.681	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.031	-0.010	19.899	-0.023	-0.023	0.000	0.000	0.000	0.000
102	A	102	PHE	0	-0.056	-0.024	21.124	0.007	0.007	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.006	-0.005	17.566	0.028	0.028	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.009	-0.012	21.916	0.008	0.008	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.822	0.869	21.692	0.306	0.306	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.071	-0.032	23.751	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.037	-0.005	22.574	0.020	0.020	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.821	-0.917	22.902	-0.251	-0.251	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.010	-0.019	18.808	-0.028	-0.028	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.010	0.001	18.367	-0.052	-0.052	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.001	0.011	19.306	-0.035	-0.035	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.005	0.016	15.659	-0.037	-0.037	0.000	0.000	0.000	0.000
113	A	113	ILE	0	0.020	0.007	14.231	-0.077	-0.077	0.000	0.000	0.000	0.000
114	A	114	HIS	0	-0.011	-0.011	14.911	-0.123	-0.123	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.017	0.000	17.115	-0.031	-0.031	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.007	0.000	11.276	-0.040	-0.040	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.023	-0.021	12.521	-0.147	-0.147	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.002	0.005	13.590	-0.051	-0.051	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.011	-0.008	15.080	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.037	-0.017	8.953	-0.082	-0.082	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-1.037	-1.008	11.827	-0.815	-0.815	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.040	-0.011	13.888	0.100	0.100	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.977	-0.981	16.499	-0.356	-0.356	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.011	0.002	18.761	-0.044	-0.044	0.000	0.000	0.000	0.000
125	A	125	PHE	0	-0.039	-0.012	20.410	0.046	0.046	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.025	0.000	22.073	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.004	0.019	25.290	0.014	0.014	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.979	0.958	27.312	0.207	0.207	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.036	-0.008	30.417	0.005	0.005	0.000	0.000	0.000	0.000
130	A	130	TYR	0	0.018	0.009	30.013	0.009	0.009	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.054	-0.010	28.019	0.013	0.013	0.000	0.000	0.000	0.000

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