FMO DATABASE

FMODB ID: QVZ6Y

Calculation Name: 1L2P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1L2P

Chain ID: A

ChEMBL ID:

UniProt ID: P0ABA0

Base Structure: X-ray

Registration Date: 2023-09-23

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	61
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-253869.357751
FMO2-HF: Nuclear repulsion	229573.526317
FMO2-HF: Total energy	-24295.831435
FMO2-MP2: Total energy	-24368.192603

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:62:THR)

Summations of interaction energy for fragment #1(A:62:THR)

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.
-15.952	-9.912	9.509	-6.156	-9.392	0.047

Interaction energy analysis for fragmet #1(A:62:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.063 / q_NPA : 0.014

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	64	GLN	0	-0.016	-0.007	2.581	-3.144	0.665	0.902	-2.034	-2.677	0.010
4	A	65	LEU	0	0.014	0.001	1.902	-10.744	-9.227	8.591	-3.947	-6.161	0.036
5	A	66	LYS	1	0.961	0.989	3.674	-0.916	-0.310	0.017	-0.168	-0.455	0.001
6	A	67	LYS	1	0.942	0.977	5.384	-1.264	-1.156	-0.001	-0.007	-0.099	0.000
7	A	68	ALA	0	0.055	0.031	6.739	-0.363	-0.363	0.000	0.000	0.000	0.000
8	A	69	LYS	1	0.934	0.975	7.824	0.176	0.176	0.000	0.000	0.000	0.000
9	A	70	ALA	0	0.009	0.008	9.549	-0.106	-0.106	0.000	0.000	0.000	0.000
10	A	71	GLU	-1	-0.893	-0.962	10.905	0.959	0.959	0.000	0.000	0.000	0.000
11	A	72	ALA	0	0.003	0.002	12.255	-0.070	-0.070	0.000	0.000	0.000	0.000
12	A	73	GLN	0	0.001	-0.019	12.578	-0.104	-0.104	0.000	0.000	0.000	0.000
13	A	74	VAL	0	0.053	0.041	15.657	-0.026	-0.026	0.000	0.000	0.000	0.000
14	A	75	ILE	0	-0.004	-0.002	15.800	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	76	ILE	0	-0.028	-0.015	16.988	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	77	GLU	-1	-0.946	-0.971	19.474	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	78	GLN	0	-0.020	-0.019	21.406	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	79	ALA	0	-0.040	-0.009	22.827	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	80	ASN	0	-0.035	-0.017	24.427	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	81	LYS	1	0.950	0.973	25.832	-0.072	-0.072	0.000	0.000	0.000	0.000
21	A	82	ARG	1	0.945	0.967	27.320	-0.138	-0.138	0.000	0.000	0.000	0.000
22	A	83	ARG	1	0.984	0.979	25.375	-0.103	-0.103	0.000	0.000	0.000	0.000
23	A	84	SER	0	-0.003	0.009	30.457	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	85	GLN	0	0.044	0.019	30.591	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	86	ILE	0	-0.004	0.005	31.873	0.000	0.000	0.000	0.000	0.000	0.000
26	A	87	LEU	0	-0.030	-0.009	34.853	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	88	ASP	-1	-0.958	-0.983	36.343	0.027	0.027	0.000	0.000	0.000	0.000
28	A	89	GLU	-1	-0.868	-0.932	37.907	0.043	0.043	0.000	0.000	0.000	0.000
29	A	90	ALA	0	-0.014	-0.003	39.236	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	91	LYS	1	0.881	0.929	39.922	-0.029	-0.029	0.000	0.000	0.000	0.000
31	A	92	ALA	0	0.034	0.030	42.465	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	93	GLU	-1	-0.896	-0.952	42.691	0.048	0.048	0.000	0.000	0.000	0.000
33	A	94	ALA	0	-0.020	-0.011	45.198	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	95	GLU	-1	-0.951	-0.986	47.003	0.021	0.021	0.000	0.000	0.000	0.000
35	A	96	GLN	0	0.036	0.029	47.857	0.000	0.000	0.000	0.000	0.000	0.000
36	A	97	GLU	-1	-0.991	-0.994	49.753	0.035	0.035	0.000	0.000	0.000	0.000
37	A	98	ARG	1	0.945	0.961	50.547	-0.024	-0.024	0.000	0.000	0.000	0.000
38	A	99	THR	0	-0.010	-0.001	52.770	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	100	LYS	1	0.942	0.976	54.566	-0.031	-0.031	0.000	0.000	0.000	0.000
40	A	101	ILE	0	0.012	0.006	54.074	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	102	VAL	0	-0.019	-0.009	56.854	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	103	ALA	0	0.009	0.009	58.923	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	104	GLN	0	-0.031	-0.028	58.807	0.000	0.000	0.000	0.000	0.000	0.000
44	A	105	ALA	0	0.038	0.023	61.514	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	106	GLN	0	-0.015	-0.015	62.004	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	107	ALA	0	0.029	0.021	64.906	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	108	GLU	-1	-0.930	-0.966	65.621	0.019	0.019	0.000	0.000	0.000	0.000
48	A	109	ILE	0	-0.019	0.002	66.233	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	110	GLU	-1	-0.985	-1.004	68.330	0.012	0.012	0.000	0.000	0.000	0.000
50	A	111	ALA	0	-0.024	-0.012	70.727	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	112	GLU	-1	-0.920	-0.958	72.072	0.014	0.014	0.000	0.000	0.000	0.000
52	A	113	ARG	1	0.943	0.967	73.089	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	114	LYS	1	0.831	0.915	75.360	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	115	ARG	1	0.992	0.986	72.662	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	116	ALA	0	0.049	0.035	78.022	0.000	0.000	0.000	0.000	0.000	0.000
56	A	117	ARG	1	0.920	0.945	76.305	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	118	GLU	-1	-0.964	-0.987	80.149	0.013	0.013	0.000	0.000	0.000	0.000
58	A	119	GLU	-1	-0.922	-0.963	82.013	0.013	0.013	0.000	0.000	0.000	0.000
59	A	120	LEU	0	-0.060	-0.022	83.401	0.000	0.000	0.000	0.000	0.000	0.000
60	A	121	ARG	1	0.886	0.968	82.269	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	122	LYS	1	0.974	1.001	86.436	-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:62:THR)