FMO DATABASE

FMODB ID: 982G2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-230757.885586
FMO2-HF: Nuclear repulsion	207857.140289
FMO2-HF: Total energy	-22900.745297
FMO2-MP2: Total energy	-22966.965586

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.
-4.187	0.069	0.373	-1.556	-3.073	0.002

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 : -0.023 / q_NPA : -0.032

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	231	LYS	1	0.963	0.980	3.157	-1.051	1.025	0.031	-0.875	-1.232	-0.001
4	A	232	VAL	0	-0.008	-0.012	2.794	-1.434	0.375	0.343	-0.625	-1.528	0.003
5	A	233	GLU	-1	-0.875	-0.927	4.426	-2.746	-2.375	-0.001	-0.056	-0.313	0.000
6	A	234	GLU	-1	-0.821	-0.907	5.859	0.241	0.241	0.000	0.000	0.000	0.000
7	A	235	LEU	0	-0.029	-0.015	7.218	0.162	0.162	0.000	0.000	0.000	0.000
8	A	236	LEU	0	0.026	0.020	6.493	0.102	0.102	0.000	0.000	0.000	0.000
9	A	237	SER	0	-0.008	0.004	9.882	0.081	0.081	0.000	0.000	0.000	0.000
10	A	238	LYS	1	0.809	0.875	11.382	0.315	0.315	0.000	0.000	0.000	0.000
11	A	239	ASN	0	-0.002	-0.008	12.952	0.025	0.025	0.000	0.000	0.000	0.000
12	A	240	TYR	0	0.049	0.043	14.090	0.022	0.022	0.000	0.000	0.000	0.000
13	A	241	HIS	0	-0.013	-0.007	15.765	0.051	0.051	0.000	0.000	0.000	0.000
14	A	242	LEU	0	-0.029	-0.013	16.324	0.018	0.018	0.000	0.000	0.000	0.000
15	A	243	GLU	-1	-0.930	-0.966	16.653	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	244	ASN	0	-0.058	-0.042	19.317	0.014	0.014	0.000	0.000	0.000	0.000
17	A	245	GLU	-1	-0.838	-0.896	22.137	-0.066	-0.066	0.000	0.000	0.000	0.000
18	A	246	VAL	0	-0.006	-0.007	23.002	0.009	0.009	0.000	0.000	0.000	0.000
19	A	247	ALA	0	-0.035	-0.006	24.459	0.006	0.006	0.000	0.000	0.000	0.000
20	A	248	ARG	1	0.854	0.895	23.517	0.092	0.092	0.000	0.000	0.000	0.000
21	A	249	LEU	0	-0.014	-0.006	26.788	0.004	0.004	0.000	0.000	0.000	0.000
22	A	250	LYS	1	0.936	0.972	26.240	0.007	0.007	0.000	0.000	0.000	0.000
23	A	251	LYS	1	0.846	0.913	30.673	0.035	0.035	0.000	0.000	0.000	0.000
24	A	252	LEU	0	-0.003	0.007	32.341	0.001	0.001	0.000	0.000	0.000	0.000
25	A	253	VAL	0	-0.027	-0.035	33.184	0.002	0.002	0.000	0.000	0.000	0.000
26	A	254	ASP	-1	-0.891	-0.935	34.428	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	255	ASP	-1	-0.796	-0.879	36.637	-0.030	-0.030	0.000	0.000	0.000	0.000
28	A	256	LEU	0	-0.042	-0.029	37.155	0.001	0.001	0.000	0.000	0.000	0.000
29	A	257	GLU	-1	-0.940	-0.962	38.901	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	258	ASP	-1	-0.907	-0.946	41.270	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	259	GLU	-1	-1.009	-0.995	42.755	-0.024	-0.024	0.000	0.000	0.000	0.000
32	A	260	LEU	0	-0.010	-0.014	43.942	0.001	0.001	0.000	0.000	0.000	0.000
33	A	261	TYR	0	0.026	-0.005	45.594	0.001	0.001	0.000	0.000	0.000	0.000
34	A	262	ALA	0	0.017	0.004	47.093	0.001	0.001	0.000	0.000	0.000	0.000
35	A	263	GLN	0	-0.012	-0.004	48.160	0.001	0.001	0.000	0.000	0.000	0.000
36	A	264	LYS	1	0.920	0.959	47.918	0.011	0.011	0.000	0.000	0.000	0.000
37	A	265	LEU	0	0.003	0.010	51.012	0.001	0.001	0.000	0.000	0.000	0.000
38	A	266	LYS	1	0.918	0.966	52.339	0.017	0.017	0.000	0.000	0.000	0.000
39	A	267	TYR	0	-0.030	-0.014	54.326	0.000	0.000	0.000	0.000	0.000	0.000
40	A	268	LYS	1	0.816	0.880	55.840	0.006	0.006	0.000	0.000	0.000	0.000
41	A	269	ALA	0	0.005	-0.004	57.442	0.000	0.000	0.000	0.000	0.000	0.000
42	A	270	ILE	0	-0.052	-0.024	58.079	0.000	0.000	0.000	0.000	0.000	0.000
43	A	271	SER	0	-0.019	-0.011	60.501	0.000	0.000	0.000	0.000	0.000	0.000
44	A	272	GLU	-1	-0.798	-0.849	61.662	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	273	GLU	-1	-0.931	-0.969	63.956	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	274	LEU	0	-0.044	-0.035	65.177	0.000	0.000	0.000	0.000	0.000	0.000
47	A	275	ASP	-1	-0.936	-0.975	65.149	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	276	HIS	0	-0.082	-0.052	68.170	0.000	0.000	0.000	0.000	0.000	0.000
49	A	277	ALA	0	0.017	0.022	69.818	0.000	0.000	0.000	0.000	0.000	0.000
50	A	278	LEU	0	-0.005	-0.011	68.898	0.000	0.000	0.000	0.000	0.000	0.000
51	A	279	ASN	0	-0.057	-0.015	72.121	0.000	0.000	0.000	0.000	0.000	0.000
52	A	280	ASP	-1	-0.835	-0.913	73.795	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	281	MET	0	-0.116	-0.048	74.813	0.000	0.000	0.000	0.000	0.000	0.000
54	A	282	THR	0	-0.082	-0.043	75.647	0.000	0.000	0.000	0.000	0.000	0.000
55	A	283	SER	0	-0.048	-0.015	78.234	0.000	0.000	0.000	0.000	0.000	0.000

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