FMO DATABASE

FMODB ID: MV34Z

Calculation Name: 3LKL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LKL

Chain ID: A

ChEMBL ID:

UniProt ID: Q3HKG0

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	OptAll
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	93
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-660570.522828
FMO2-HF: Nuclear repulsion	623450.752564
FMO2-HF: Total energy	-37119.770264
FMO2-MP2: Total energy	-37226.844701

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:ASN)

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

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.
-14.612	-8.471	1.682	-3.563	-4.26	0.013

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.012

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	1	PHE	0	0.005	0.002	2.535	-8.410	-3.683	0.821	-2.593	-2.955	0.021
4	A	2	ALA	0	0.008	0.008	3.152	-5.428	-4.014	0.861	-0.970	-1.305	-0.008
5	A	3	VAL	0	0.018	0.009	5.435	1.244	1.244	0.000	0.000	0.000	0.000
6	A	4	SER	0	-0.009	0.010	8.414	-0.232	-0.232	0.000	0.000	0.000	0.000
7	A	5	SER	0	-0.001	-0.011	11.109	0.233	0.233	0.000	0.000	0.000	0.000
8	A	6	GLU	-1	-0.879	-0.912	14.811	-0.777	-0.777	0.000	0.000	0.000	0.000
9	A	7	LEU	0	-0.022	-0.005	18.259	0.045	0.045	0.000	0.000	0.000	0.000
10	A	8	SER	0	-0.001	0.000	21.444	0.027	0.027	0.000	0.000	0.000	0.000
11	A	9	ALA	0	0.047	0.014	25.163	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	10	CYS	0	-0.059	-0.027	27.513	0.018	0.018	0.000	0.000	0.000	0.000
13	A	11	GLY	0	0.030	0.014	25.422	0.018	0.018	0.000	0.000	0.000	0.000
14	A	12	ARG	1	0.810	0.863	25.388	0.241	0.241	0.000	0.000	0.000	0.000
15	A	13	ALA	0	0.015	0.004	24.899	0.018	0.018	0.000	0.000	0.000	0.000
16	A	14	ARG	1	0.856	0.899	16.981	0.732	0.732	0.000	0.000	0.000	0.000
17	A	15	THR	0	-0.020	-0.003	17.803	0.059	0.059	0.000	0.000	0.000	0.000
18	A	16	TYR	0	0.027	0.002	13.754	-0.076	-0.076	0.000	0.000	0.000	0.000
19	A	17	ARG	1	0.799	0.898	12.691	1.160	1.160	0.000	0.000	0.000	0.000
20	A	18	VAL	0	0.004	0.001	9.991	-0.293	-0.293	0.000	0.000	0.000	0.000
21	A	19	GLU	-1	-0.897	-0.964	8.207	-1.394	-1.394	0.000	0.000	0.000	0.000
22	A	20	GLY	0	-0.001	0.004	6.998	-0.292	-0.292	0.000	0.000	0.000	0.000
23	A	21	GLN	0	0.000	-0.013	6.787	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	22	LEU	0	0.009	0.022	7.515	0.600	0.600	0.000	0.000	0.000	0.000
25	A	23	PHE	0	0.022	0.009	6.695	-0.174	-0.174	0.000	0.000	0.000	0.000
26	A	24	TYR	0	0.033	-0.009	10.698	0.102	0.102	0.000	0.000	0.000	0.000
27	A	25	GLY	0	-0.043	-0.018	9.622	-0.197	-0.197	0.000	0.000	0.000	0.000
28	A	26	SER	0	-0.033	-0.021	6.190	0.518	0.518	0.000	0.000	0.000	0.000
29	A	27	VAL	0	-0.009	-0.004	7.572	-0.691	-0.691	0.000	0.000	0.000	0.000
30	A	28	GLU	-1	-0.945	-0.963	9.753	-0.064	-0.064	0.000	0.000	0.000	0.000
31	A	29	ASP	-1	-0.887	-0.954	5.464	-1.204	-1.204	0.000	0.000	0.000	0.000
32	A	30	PHE	0	-0.051	-0.034	7.446	-0.327	-0.327	0.000	0.000	0.000	0.000
33	A	31	MET	0	-0.058	-0.031	9.432	-0.086	-0.086	0.000	0.000	0.000	0.000
34	A	32	ALA	0	-0.016	-0.002	9.479	0.033	0.033	0.000	0.000	0.000	0.000
35	A	33	ALA	0	-0.037	-0.003	8.920	-0.112	-0.112	0.000	0.000	0.000	0.000
36	A	34	PHE	0	-0.030	-0.024	10.800	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	35	ASP	-1	-0.802	-0.866	14.641	-0.424	-0.424	0.000	0.000	0.000	0.000
38	A	36	PHE	0	-0.013	-0.032	16.029	0.045	0.045	0.000	0.000	0.000	0.000
39	A	37	ARG	1	0.822	0.888	19.906	0.446	0.446	0.000	0.000	0.000	0.000
40	A	38	GLU	-1	-0.800	-0.859	19.935	-0.591	-0.591	0.000	0.000	0.000	0.000
41	A	39	PRO	0	-0.019	-0.011	22.847	0.017	0.017	0.000	0.000	0.000	0.000
42	A	40	LEU	0	-0.067	-0.019	21.322	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	41	GLU	-1	-0.791	-0.864	25.996	-0.229	-0.229	0.000	0.000	0.000	0.000
44	A	42	ARG	1	0.758	0.841	25.994	0.266	0.266	0.000	0.000	0.000	0.000
45	A	43	VAL	0	0.057	0.038	19.793	-0.035	-0.035	0.000	0.000	0.000	0.000
46	A	44	THR	0	-0.060	-0.028	20.342	0.065	0.065	0.000	0.000	0.000	0.000
47	A	45	ILE	0	0.037	0.020	15.334	-0.071	-0.071	0.000	0.000	0.000	0.000
48	A	46	ASP	-1	-0.782	-0.859	16.658	-0.605	-0.605	0.000	0.000	0.000	0.000
49	A	47	VAL	0	0.027	0.006	14.342	-0.120	-0.120	0.000	0.000	0.000	0.000
50	A	48	SER	0	-0.026	-0.030	15.188	0.024	0.024	0.000	0.000	0.000	0.000
51	A	49	ARG	1	0.786	0.892	11.987	0.872	0.872	0.000	0.000	0.000	0.000
52	A	50	ALA	0	-0.008	-0.001	11.252	-0.182	-0.182	0.000	0.000	0.000	0.000
53	A	51	HIS	0	0.018	0.022	11.640	0.061	0.061	0.000	0.000	0.000	0.000
54	A	52	ILE	0	-0.018	-0.007	12.055	0.135	0.135	0.000	0.000	0.000	0.000
55	A	53	TRP	0	-0.007	-0.023	11.350	-0.057	-0.057	0.000	0.000	0.000	0.000
56	A	54	ASP	-1	-0.765	-0.864	14.428	0.669	0.669	0.000	0.000	0.000	0.000
57	A	55	ILE	0	0.052	0.014	16.917	-0.052	-0.052	0.000	0.000	0.000	0.000
58	A	56	SER	0	0.006	0.004	16.210	-0.069	-0.069	0.000	0.000	0.000	0.000
59	A	57	SER	0	-0.004	-0.023	13.535	-0.025	-0.025	0.000	0.000	0.000	0.000
60	A	58	VAL	0	-0.049	-0.007	15.266	-0.092	-0.092	0.000	0.000	0.000	0.000
61	A	59	GLN	0	0.021	0.003	18.409	-0.028	-0.028	0.000	0.000	0.000	0.000
62	A	60	ALA	0	0.027	0.018	14.725	-0.042	-0.042	0.000	0.000	0.000	0.000
63	A	61	LEU	0	0.035	0.015	15.953	-0.086	-0.086	0.000	0.000	0.000	0.000
64	A	62	ASP	-1	-0.882	-0.945	17.208	-0.103	-0.103	0.000	0.000	0.000	0.000
65	A	63	MET	0	-0.075	-0.048	18.968	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	64	ALA	0	0.020	0.009	16.429	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	65	VAL	0	-0.005	-0.012	18.547	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	66	LEU	0	-0.014	-0.022	21.313	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	67	LYS	1	0.727	0.865	20.607	0.247	0.247	0.000	0.000	0.000	0.000
70	A	68	PHE	0	0.067	0.022	17.484	0.010	0.010	0.000	0.000	0.000	0.000
71	A	69	ARG	1	0.872	0.937	22.872	0.199	0.199	0.000	0.000	0.000	0.000
72	A	70	ARG	1	0.859	0.951	24.028	0.159	0.159	0.000	0.000	0.000	0.000
73	A	71	GLU	-1	-0.796	-0.884	23.937	-0.216	-0.216	0.000	0.000	0.000	0.000
74	A	72	GLY	0	-0.010	0.001	26.940	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	73	ALA	0	-0.021	0.012	24.899	0.005	0.005	0.000	0.000	0.000	0.000
76	A	74	GLU	-1	-0.815	-0.880	26.987	-0.222	-0.222	0.000	0.000	0.000	0.000
77	A	75	VAL	0	-0.022	-0.018	21.884	-0.028	-0.028	0.000	0.000	0.000	0.000
78	A	76	ARG	1	0.891	0.945	23.422	0.357	0.357	0.000	0.000	0.000	0.000
79	A	77	ILE	0	0.042	0.025	18.792	-0.038	-0.038	0.000	0.000	0.000	0.000
80	A	78	VAL	0	-0.049	-0.033	19.771	0.033	0.033	0.000	0.000	0.000	0.000
81	A	79	GLY	0	0.129	0.052	19.080	-0.044	-0.044	0.000	0.000	0.000	0.000
82	A	80	MET	0	-0.037	-0.004	19.352	0.004	0.004	0.000	0.000	0.000	0.000
83	A	81	ASN	0	-0.012	0.004	20.339	0.029	0.029	0.000	0.000	0.000	0.000
84	A	82	GLU	-1	-0.813	-0.913	19.075	-0.246	-0.246	0.000	0.000	0.000	0.000
85	A	83	ALA	0	-0.002	0.009	15.762	0.036	0.036	0.000	0.000	0.000	0.000
86	A	84	SER	0	-0.034	-0.050	16.646	0.076	0.076	0.000	0.000	0.000	0.000
87	A	85	GLU	-1	-0.927	-0.941	19.359	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	86	THR	0	0.006	-0.011	16.639	0.036	0.036	0.000	0.000	0.000	0.000
89	A	87	LEU	0	-0.047	-0.007	18.246	0.043	0.043	0.000	0.000	0.000	0.000
90	A	88	VAL	0	-0.002	-0.012	20.140	0.006	0.006	0.000	0.000	0.000	0.000
91	A	89	ASP	-1	-0.848	-0.914	23.690	0.063	0.063	0.000	0.000	0.000	0.000
92	A	90	ARG	1	0.696	0.834	21.426	-0.135	-0.135	0.000	0.000	0.000	0.000
93	A	91	LEU	0	-0.041	0.001	22.009	0.020	0.020	0.000	0.000	0.000	0.000

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