FMO DATABASE

FMODB ID: LNQL9

Calculation Name: 3ZO8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZO8

Chain ID: A

ChEMBL ID:

UniProt ID: P19080

Base Structure: X-ray

Registration Date: 2023-09-22

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	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	117
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-991402.104528
FMO2-HF: Nuclear repulsion	943145.426652
FMO2-HF: Total energy	-48256.677876
FMO2-MP2: Total energy	-48392.275164

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:MET)

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

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.
-2.418	3.995	7.786	-4.497	-9.704	-0.011

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.024

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	ILE	0	0.054	0.008	3.752	-0.832	3.574	0.054	-2.207	-2.253	0.005
4	A	4	ARG	1	0.908	0.952	5.749	-0.035	-0.035	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.021	0.020	9.115	0.099	0.099	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.009	-0.011	10.687	-0.014	-0.014	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.854	0.909	14.152	-0.109	-0.109	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.042	0.012	17.938	0.016	0.016	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.059	-0.028	20.675	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.050	0.024	24.453	0.004	0.004	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.071	0.026	27.419	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.015	0.005	31.070	0.004	0.004	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.812	-0.891	33.679	0.035	0.035	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.813	0.885	37.157	-0.040	-0.040	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.783	-0.892	36.487	0.032	0.032	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.013	-0.004	36.699	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.749	-0.870	33.867	0.041	0.041	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.859	-0.948	33.499	0.041	0.041	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.810	-0.888	33.384	0.048	0.048	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.045	0.019	30.163	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.022	0.006	29.109	0.007	0.007	0.000	0.000	0.000	0.000
22	A	22	GLN	0	0.010	0.012	28.255	0.008	0.008	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.836	0.900	28.182	-0.059	-0.059	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.032	-0.033	24.169	0.007	0.007	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.831	0.910	23.915	-0.073	-0.073	0.000	0.000	0.000	0.000
26	A	26	GLN	0	0.062	0.039	23.374	0.008	0.008	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.037	-0.015	21.696	0.009	0.009	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.026	-0.021	18.890	0.018	0.018	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.850	-0.940	18.542	0.136	0.136	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.849	0.937	18.905	-0.137	-0.137	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.010	-0.002	15.064	0.013	0.013	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.001	0.006	14.396	0.044	0.044	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.877	-0.937	14.198	0.174	0.174	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.895	-0.940	15.295	0.186	0.186	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.068	-0.046	11.138	0.046	0.046	0.000	0.000	0.000	0.000
36	A	36	HIS	1	0.888	0.952	6.743	-0.379	-0.379	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.020	-0.004	9.759	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.894	0.929	9.620	-0.311	-0.311	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.023	0.019	10.936	0.090	0.090	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.803	-0.903	10.112	0.242	0.242	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.883	-0.927	6.431	1.175	1.175	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.076	-0.040	8.327	0.248	0.248	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.025	-0.007	8.886	-0.094	-0.094	0.000	0.000	0.000	0.000
44	A	44	GLN	0	0.014	0.001	11.500	-0.097	-0.097	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.050	-0.016	14.609	0.042	0.042	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.011	-0.002	17.222	-0.026	-0.026	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.015	0.000	20.308	0.014	0.014	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.015	0.001	23.152	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.048	0.017	26.136	0.007	0.007	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.012	-0.001	29.536	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.041	0.023	32.431	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.823	-0.896	35.517	0.025	0.025	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.086	-0.025	31.766	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	HIS	0	-0.042	-0.036	34.792	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.056	-0.009	35.858	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.013	0.002	31.466	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.017	0.005	28.622	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.080	0.027	26.020	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.034	0.001	24.086	0.007	0.007	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.776	0.885	24.835	-0.037	-0.037	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.049	0.021	25.246	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.001	-0.004	19.940	0.006	0.006	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.916	0.956	22.248	-0.060	-0.060	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.861	-0.909	24.627	0.065	0.065	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.048	-0.013	18.928	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	SER	0	0.008	0.002	21.726	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.016	0.003	18.600	0.014	0.014	0.000	0.000	0.000	0.000
68	A	68	TRP	0	0.016	-0.020	14.469	0.021	0.021	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.002	0.003	19.020	0.008	0.008	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.023	-0.018	17.860	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.003	0.020	15.207	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	PRO	0	-0.020	0.012	15.692	-0.024	-0.024	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.003	-0.018	17.921	0.016	0.016	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.020	-0.006	20.541	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	75	CYS	0	-0.035	-0.012	22.989	0.010	0.010	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.008	0.002	22.547	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	77	GLN	0	0.013	0.000	27.490	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.860	-0.918	27.249	0.021	0.021	0.000	0.000	0.000	0.000
79	A	79	MET	0	-0.019	-0.018	29.751	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.907	-0.955	32.145	0.014	0.014	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.028	-0.006	32.287	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	THR	0	0.032	0.002	35.581	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.020	-0.008	37.805	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.018	-0.001	34.413	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.039	-0.030	30.411	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.949	0.972	33.276	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.881	0.939	34.055	-0.023	-0.023	0.000	0.000	0.000	0.000
88	A	88	CYS	0	-0.061	-0.029	28.881	0.005	0.005	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.025	0.022	25.412	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.844	0.898	23.596	-0.033	-0.033	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.022	0.022	18.235	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	MET	0	-0.007	0.002	16.323	0.009	0.009	0.000	0.000	0.000	0.000
93	A	93	MET	0	0.006	0.006	12.956	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.003	0.006	10.406	0.006	0.006	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.005	-0.005	7.540	-0.038	-0.038	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.008	-0.004	3.067	-1.479	-1.987	3.105	-0.678	-1.920	0.000
97	A	97	THR	0	-0.032	-0.029	3.566	-1.837	-0.797	0.544	-0.292	-1.292	-0.001
98	A	98	ASP	-1	-0.872	-0.945	2.396	1.531	2.994	4.041	-1.532	-3.972	-0.015
99	A	99	VAL	0	-0.041	-0.007	3.524	-0.876	-0.864	0.042	0.212	-0.267	0.000
100	A	100	PRO	0	0.021	0.014	6.619	-0.102	-0.102	0.000	0.000	0.000	0.000
101	A	101	GLN	0	0.012	-0.024	7.881	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.924	-0.966	10.417	0.156	0.156	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.050	-0.029	11.094	0.016	0.016	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.045	-0.002	8.699	0.035	0.035	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.838	0.912	12.530	-0.267	-0.267	0.000	0.000	0.000	0.000
106	A	106	HIS	0	0.031	0.024	14.553	0.010	0.010	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.004	0.007	18.045	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.009	-0.007	20.716	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.011	0.005	23.757	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.822	-0.907	26.833	0.059	0.059	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.831	0.888	30.598	-0.039	-0.039	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.029	0.010	27.534	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.010	0.007	27.721	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.018	-0.019	28.713	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.068	-0.030	26.789	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.920	0.978	24.109	-0.082	-0.082	0.000	0.000	0.000	0.000
117	A	117	PRO	0	-0.002	0.012	21.798	-0.005	-0.005	0.000	0.000	0.000	0.000

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