FMO DATABASE

FMODB ID: LN6J9

Calculation Name: 1KQL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1KQL

Chain ID: A

ChEMBL ID:

UniProt ID: P03069

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:

Apendix: None

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	55
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-230619.454869
FMO2-HF: Nuclear repulsion	207719.383519
FMO2-HF: Total energy	-22900.071351
FMO2-MP2: Total energy	-22966.304655

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:229:MET)

Summations of interaction energy for fragment #1(A:229: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.
-4.577	-0.318	0.317	-1.549	-3.027	0.001

Interaction energy analysis for fragmet #1(A:229:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.036

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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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	231	LYS	1	0.966	0.989	3.153	-1.111	1.071	0.030	-0.928	-1.284	-0.001
4	A	232	VAL	0	-0.024	-0.021	2.816	-0.997	0.705	0.288	-0.560	-1.430	0.002
5	A	233	GLU	-1	-0.875	-0.929	4.278	-3.794	-3.419	-0.001	-0.061	-0.313	0.000
6	A	234	GLU	-1	-0.902	-0.968	5.728	0.122	0.122	0.000	0.000	0.000	0.000
7	A	235	LEU	0	-0.047	-0.021	7.174	0.254	0.254	0.000	0.000	0.000	0.000
8	A	236	LEU	0	0.006	0.012	6.483	0.168	0.168	0.000	0.000	0.000	0.000
9	A	237	SER	0	-0.009	0.006	9.729	0.155	0.155	0.000	0.000	0.000	0.000
10	A	238	LYS	1	0.923	0.944	11.862	0.455	0.455	0.000	0.000	0.000	0.000
11	A	239	ASN	0	0.034	0.005	12.829	0.035	0.035	0.000	0.000	0.000	0.000
12	A	240	TYR	0	0.031	0.034	13.935	0.046	0.046	0.000	0.000	0.000	0.000
13	A	241	HIS	0	-0.030	-0.025	15.694	0.071	0.071	0.000	0.000	0.000	0.000
14	A	242	LEU	0	-0.026	-0.011	16.424	0.030	0.030	0.000	0.000	0.000	0.000
15	A	243	GLU	-1	-0.943	-0.967	16.906	-0.096	-0.096	0.000	0.000	0.000	0.000
16	A	244	ASN	0	-0.028	-0.015	19.561	0.032	0.032	0.000	0.000	0.000	0.000
17	A	245	GLU	-1	-0.958	-0.977	21.982	-0.100	-0.100	0.000	0.000	0.000	0.000
18	A	246	VAL	0	0.017	0.008	22.972	0.014	0.014	0.000	0.000	0.000	0.000
19	A	247	ALA	0	-0.043	-0.010	24.304	0.011	0.011	0.000	0.000	0.000	0.000
20	A	248	ARG	1	0.930	0.946	23.593	0.148	0.148	0.000	0.000	0.000	0.000
21	A	249	LEU	0	0.005	0.006	26.746	0.008	0.008	0.000	0.000	0.000	0.000
22	A	250	LYS	1	0.932	0.968	25.962	0.050	0.050	0.000	0.000	0.000	0.000
23	A	251	LYS	1	0.973	1.000	30.522	0.070	0.070	0.000	0.000	0.000	0.000
24	A	252	LEU	0	-0.012	0.007	32.189	0.003	0.003	0.000	0.000	0.000	0.000
25	A	253	VAL	0	-0.021	-0.031	33.186	0.003	0.003	0.000	0.000	0.000	0.000
26	A	254	ASP	-1	-0.905	-0.948	34.338	-0.034	-0.034	0.000	0.000	0.000	0.000
27	A	255	ASP	-1	-0.864	-0.936	36.346	-0.053	-0.053	0.000	0.000	0.000	0.000
28	A	256	LEU	0	-0.060	-0.039	37.132	0.002	0.002	0.000	0.000	0.000	0.000
29	A	257	GLU	-1	-0.948	-0.961	38.512	-0.024	-0.024	0.000	0.000	0.000	0.000
30	A	258	ASP	-1	-0.918	-0.954	40.845	-0.030	-0.030	0.000	0.000	0.000	0.000
31	A	259	GLU	-1	-0.993	-0.988	42.356	-0.042	-0.042	0.000	0.000	0.000	0.000
32	A	260	LEU	0	0.001	-0.006	43.781	0.002	0.002	0.000	0.000	0.000	0.000
33	A	261	TYR	0	0.022	-0.008	45.433	0.003	0.003	0.000	0.000	0.000	0.000
34	A	262	ALA	0	0.000	-0.003	46.937	0.002	0.002	0.000	0.000	0.000	0.000
35	A	263	GLN	0	-0.044	-0.017	48.153	0.002	0.002	0.000	0.000	0.000	0.000
36	A	264	LYS	1	0.890	0.939	47.712	0.024	0.024	0.000	0.000	0.000	0.000
37	A	265	LEU	0	-0.003	0.004	51.004	0.001	0.001	0.000	0.000	0.000	0.000
38	A	266	LYS	1	0.978	0.999	52.853	0.029	0.029	0.000	0.000	0.000	0.000
39	A	267	TYR	0	-0.027	-0.013	54.147	0.000	0.000	0.000	0.000	0.000	0.000
40	A	268	LYS	1	0.960	0.967	55.676	0.015	0.015	0.000	0.000	0.000	0.000
41	A	269	ALA	0	0.003	-0.002	57.283	0.001	0.001	0.000	0.000	0.000	0.000
42	A	270	ILE	0	-0.050	-0.024	58.196	0.000	0.000	0.000	0.000	0.000	0.000
43	A	271	SER	0	-0.030	-0.021	60.394	0.000	0.000	0.000	0.000	0.000	0.000
44	A	272	GLU	-1	-0.899	-0.914	61.955	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	273	GLU	-1	-0.955	-0.981	63.797	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	274	LEU	0	-0.055	-0.038	65.011	0.000	0.000	0.000	0.000	0.000	0.000
47	A	275	ASP	-1	-0.912	-0.969	65.354	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	276	HIS	0	-0.034	-0.032	68.007	0.000	0.000	0.000	0.000	0.000	0.000
49	A	277	ALA	0	0.013	0.025	69.576	0.000	0.000	0.000	0.000	0.000	0.000
50	A	278	LEU	0	-0.009	-0.011	69.173	0.000	0.000	0.000	0.000	0.000	0.000
51	A	279	ASN	0	-0.063	-0.010	71.957	0.001	0.001	0.000	0.000	0.000	0.000
52	A	280	ASP	-1	-0.885	-0.940	73.631	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	281	MET	0	-0.112	-0.050	74.949	0.000	0.000	0.000	0.000	0.000	0.000
54	A	282	THR	0	-0.088	-0.049	75.569	0.000	0.000	0.000	0.000	0.000	0.000
55	A	283	SER	0	-0.054	-0.019	78.143	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:229:MET)