FMO DATABASE

FMODB ID: 22ZLR

Calculation Name: 1LKT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1LKT

Chain ID: A

ChEMBL ID:

UniProt ID: P12528

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	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	104
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-723704.471563
FMO2-HF: Nuclear repulsion	684706.247983
FMO2-HF: Total energy	-38998.22358
FMO2-MP2: Total energy	-39114.26231

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:6:ALA)

Summations of interaction energy for fragment #1(A:6:ALA)

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.
-1.886	0.625	-0.03	-1.196	-1.285	0.001

Interaction energy analysis for fragmet #1(A:6:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.023

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	8	VAL	0	-0.027	-0.004	3.446	-2.063	0.328	-0.029	-1.191	-1.170	0.001
4	A	9	VAL	0	0.025	0.025	5.000	-0.327	-0.207	-0.001	-0.005	-0.115	0.000
5	A	10	VAL	0	-0.009	0.001	6.703	0.252	0.252	0.000	0.000	0.000	0.000
6	A	11	SER	0	-0.004	-0.015	9.114	-0.049	-0.049	0.000	0.000	0.000	0.000
7	A	12	ASN	0	0.003	-0.012	12.587	0.063	0.063	0.000	0.000	0.000	0.000
8	A	13	PRO	0	0.032	0.019	15.146	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	14	ARG	1	0.925	0.968	17.382	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	15	PRO	0	0.023	0.027	21.076	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	16	ILE	0	-0.048	-0.026	23.244	0.007	0.007	0.000	0.000	0.000	0.000
12	A	17	PHE	0	0.020	-0.001	25.530	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	18	THR	0	-0.023	-0.030	27.991	0.000	0.000	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.961	-0.981	30.655	-0.035	-0.035	0.000	0.000	0.000	0.000
15	A	20	SER	0	0.032	0.001	32.478	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	21	ARG	1	0.900	0.951	34.261	0.045	0.045	0.000	0.000	0.000	0.000
17	A	22	SER	0	-0.028	-0.016	35.088	0.000	0.000	0.000	0.000	0.000	0.000
18	A	23	PHE	0	0.034	0.023	27.056	0.000	0.000	0.000	0.000	0.000	0.000
19	A	24	LYS	1	0.967	0.986	32.445	0.042	0.042	0.000	0.000	0.000	0.000
20	A	25	ALA	0	0.049	0.038	30.645	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	26	VAL	0	0.046	0.031	31.920	0.002	0.002	0.000	0.000	0.000	0.000
22	A	27	ALA	0	-0.055	-0.036	34.176	0.004	0.004	0.000	0.000	0.000	0.000
23	A	28	ASN	0	-0.025	-0.013	35.553	0.001	0.001	0.000	0.000	0.000	0.000
24	A	29	GLY	0	0.037	0.017	35.929	0.001	0.001	0.000	0.000	0.000	0.000
25	A	30	LYS	1	0.832	0.908	36.742	0.011	0.011	0.000	0.000	0.000	0.000
26	A	31	ILE	0	0.024	0.024	30.861	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	32	TYR	0	0.002	0.006	35.108	0.004	0.004	0.000	0.000	0.000	0.000
28	A	33	ILE	0	-0.007	-0.016	31.725	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	34	GLY	0	0.046	0.003	35.034	0.002	0.002	0.000	0.000	0.000	0.000
30	A	35	GLN	0	0.002	0.010	35.627	0.001	0.001	0.000	0.000	0.000	0.000
31	A	36	ILE	0	-0.019	0.016	33.011	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	37	ASP	-1	-0.933	-0.977	36.294	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	38	THR	0	-0.050	-0.027	38.731	0.001	0.001	0.000	0.000	0.000	0.000
34	A	39	ASP	-1	-0.805	-0.921	39.587	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	40	PRO	0	-0.023	-0.004	37.117	0.002	0.002	0.000	0.000	0.000	0.000
36	A	41	VAL	0	0.021	0.010	39.798	0.002	0.002	0.000	0.000	0.000	0.000
37	A	42	ASN	0	-0.005	0.000	42.224	0.002	0.002	0.000	0.000	0.000	0.000
38	A	43	PRO	0	0.049	0.010	43.423	0.001	0.001	0.000	0.000	0.000	0.000
39	A	44	ALA	0	-0.031	-0.007	43.710	0.002	0.002	0.000	0.000	0.000	0.000
40	A	45	ASN	0	-0.079	-0.047	41.436	0.002	0.002	0.000	0.000	0.000	0.000
41	A	46	GLN	0	-0.040	-0.002	38.960	0.003	0.003	0.000	0.000	0.000	0.000
42	A	47	ILE	0	-0.040	-0.003	33.101	0.002	0.002	0.000	0.000	0.000	0.000
43	A	48	PRO	0	-0.008	-0.010	35.145	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	49	VAL	0	-0.005	0.010	32.355	0.001	0.001	0.000	0.000	0.000	0.000
45	A	50	TYR	0	0.010	-0.015	29.910	0.000	0.000	0.000	0.000	0.000	0.000
46	A	51	ILE	0	-0.002	0.007	28.440	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	52	GLU	-1	-0.816	-0.899	22.081	0.118	0.118	0.000	0.000	0.000	0.000
48	A	53	ASN	0	-0.082	-0.066	25.250	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	54	GLU	-1	-0.937	-0.960	21.508	0.126	0.126	0.000	0.000	0.000	0.000
50	A	55	ASP	-1	-0.943	-0.985	22.726	0.131	0.131	0.000	0.000	0.000	0.000
51	A	56	GLY	0	0.012	0.012	23.855	0.012	0.012	0.000	0.000	0.000	0.000
52	A	57	SER	0	-0.032	0.010	24.558	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	58	HIS	0	0.004	-0.013	25.599	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	59	VAL	0	-0.017	0.004	29.918	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.012	-0.011	32.800	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	61	ILE	0	-0.050	-0.014	33.007	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	62	THR	0	0.007	0.001	36.192	0.000	0.000	0.000	0.000	0.000	0.000
58	A	63	GLN	0	0.008	0.036	36.343	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	64	PRO	0	-0.001	-0.019	37.807	0.000	0.000	0.000	0.000	0.000	0.000
60	A	65	LEU	0	-0.007	0.001	31.138	0.002	0.002	0.000	0.000	0.000	0.000
61	A	66	ILE	0	0.010	0.000	34.751	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	67	ILE	0	0.019	0.033	31.082	0.002	0.002	0.000	0.000	0.000	0.000
63	A	68	ASN	0	0.077	0.016	29.945	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	69	ALA	0	0.051	0.002	32.827	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	70	ALA	0	-0.057	-0.023	28.069	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	71	GLY	0	0.050	0.028	28.406	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	72	LYS	1	0.936	0.969	23.248	0.039	0.039	0.000	0.000	0.000	0.000
68	A	73	ILE	0	0.041	0.033	27.923	0.002	0.002	0.000	0.000	0.000	0.000
69	A	74	VAL	0	-0.070	-0.030	28.893	0.003	0.003	0.000	0.000	0.000	0.000
70	A	75	TYR	0	0.059	0.021	31.446	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	76	ASN	0	0.028	0.004	33.065	0.000	0.000	0.000	0.000	0.000	0.000
72	A	77	GLY	0	-0.022	-0.006	34.433	0.001	0.001	0.000	0.000	0.000	0.000
73	A	78	GLN	0	-0.008	0.004	29.688	0.002	0.002	0.000	0.000	0.000	0.000
74	A	79	LEU	0	-0.025	-0.028	24.673	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	80	VAL	0	0.003	0.018	26.887	0.008	0.008	0.000	0.000	0.000	0.000
76	A	81	LYS	1	0.823	0.908	19.817	-0.108	-0.108	0.000	0.000	0.000	0.000
77	A	82	ILE	0	-0.007	-0.007	25.143	0.005	0.005	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.003	-0.001	24.178	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	84	THR	0	0.029	0.008	27.239	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	85	VAL	0	0.003	0.004	28.204	0.004	0.004	0.000	0.000	0.000	0.000
81	A	86	GLN	0	-0.001	0.006	29.199	0.004	0.004	0.000	0.000	0.000	0.000
82	A	87	GLY	0	0.032	0.000	29.627	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	88	HIS	0	-0.031	-0.028	28.324	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	89	SER	0	-0.011	0.007	32.265	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	90	MET	0	-0.009	-0.026	28.845	0.002	0.002	0.000	0.000	0.000	0.000
86	A	91	ALA	0	0.020	0.031	33.927	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	92	ILE	0	-0.028	-0.015	30.934	0.003	0.003	0.000	0.000	0.000	0.000
88	A	93	TYR	0	0.029	0.002	35.478	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	94	ASP	-1	-0.756	-0.885	37.614	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	95	ALA	0	-0.052	-0.035	38.976	0.003	0.003	0.000	0.000	0.000	0.000
91	A	96	ASN	0	-0.081	-0.034	41.133	0.004	0.004	0.000	0.000	0.000	0.000
92	A	97	GLY	0	-0.025	-0.003	42.678	0.001	0.001	0.000	0.000	0.000	0.000
93	A	98	SER	0	-0.005	0.005	41.966	0.001	0.001	0.000	0.000	0.000	0.000
94	A	99	GLN	0	-0.043	-0.026	38.821	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	100	VAL	0	-0.031	-0.011	34.464	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.876	-0.945	31.912	-0.047	-0.047	0.000	0.000	0.000	0.000
97	A	102	TYR	0	-0.037	-0.023	35.170	0.005	0.005	0.000	0.000	0.000	0.000
98	A	103	ILE	0	-0.007	0.018	29.934	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	104	ALA	0	0.039	0.015	33.361	0.005	0.005	0.000	0.000	0.000	0.000
100	A	105	ASN	0	0.043	-0.002	31.545	0.006	0.006	0.000	0.000	0.000	0.000
101	A	106	VAL	0	0.039	0.021	26.991	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	107	LEU	0	-0.023	-0.002	26.473	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	108	LYS	1	0.882	0.948	27.217	0.008	0.008	0.000	0.000	0.000	0.000
104	A	109	TYR	0	-0.014	0.018	25.221	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ALA)