FMO DATABASE

FMODB ID: MN23Z

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-230572.153086
FMO2-HF: Nuclear repulsion	207671.127298
FMO2-HF: Total energy	-22901.025788
FMO2-MP2: Total energy	-22967.187344

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.
-2.208	1.72	0.874	-1.539	-3.262	0.003

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 : 0.022 / q_NPA : -0.013

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	0.982	0.983	3.349	-0.260	1.203	0.014	-0.578	-0.898	0.000
4	A	232	VAL	0	-0.017	-0.010	2.524	-1.029	0.974	0.861	-0.867	-1.996	0.003
5	A	233	GLU	-1	-0.877	-0.932	4.026	-2.150	-1.688	-0.001	-0.094	-0.368	0.000
6	A	234	GLU	-1	-0.825	-0.900	5.689	0.154	0.154	0.000	0.000	0.000	0.000
7	A	235	LEU	0	-0.038	-0.017	7.205	0.224	0.224	0.000	0.000	0.000	0.000
8	A	236	LEU	0	0.029	0.010	6.837	0.128	0.128	0.000	0.000	0.000	0.000
9	A	237	SER	0	-0.028	-0.004	9.573	0.121	0.121	0.000	0.000	0.000	0.000
10	A	238	LYS	1	0.806	0.876	11.499	0.475	0.475	0.000	0.000	0.000	0.000
11	A	239	ASN	0	-0.042	-0.030	12.481	0.039	0.039	0.000	0.000	0.000	0.000
12	A	240	TYR	0	0.053	0.039	13.721	0.035	0.035	0.000	0.000	0.000	0.000
13	A	241	HIS	0	-0.004	-0.008	15.297	0.060	0.060	0.000	0.000	0.000	0.000
14	A	242	LEU	0	-0.028	-0.013	16.417	0.023	0.023	0.000	0.000	0.000	0.000
15	A	243	GLU	-1	-0.888	-0.942	16.140	-0.072	-0.072	0.000	0.000	0.000	0.000
16	A	244	ASN	0	-0.049	-0.028	19.159	0.022	0.022	0.000	0.000	0.000	0.000
17	A	245	GLU	-1	-0.814	-0.883	21.723	-0.093	-0.093	0.000	0.000	0.000	0.000
18	A	246	VAL	0	-0.033	-0.019	22.700	0.012	0.012	0.000	0.000	0.000	0.000
19	A	247	ALA	0	-0.039	-0.018	24.031	0.009	0.009	0.000	0.000	0.000	0.000
20	A	248	ARG	1	0.826	0.885	22.798	0.120	0.120	0.000	0.000	0.000	0.000
21	A	249	LEU	0	0.000	-0.004	26.386	0.006	0.006	0.000	0.000	0.000	0.000
22	A	250	LYS	1	0.921	0.973	26.096	0.042	0.042	0.000	0.000	0.000	0.000
23	A	251	LYS	1	0.858	0.917	30.358	0.047	0.047	0.000	0.000	0.000	0.000
24	A	252	LEU	0	-0.008	0.000	31.980	0.002	0.002	0.000	0.000	0.000	0.000
25	A	253	VAL	0	-0.015	-0.014	33.314	0.002	0.002	0.000	0.000	0.000	0.000
26	A	254	ASP	-1	-0.900	-0.953	33.656	-0.031	-0.031	0.000	0.000	0.000	0.000
27	A	255	ASP	-1	-0.792	-0.875	36.371	-0.040	-0.040	0.000	0.000	0.000	0.000
28	A	256	LEU	0	-0.031	-0.016	36.774	0.002	0.002	0.000	0.000	0.000	0.000
29	A	257	GLU	-1	-0.941	-0.967	38.794	-0.024	-0.024	0.000	0.000	0.000	0.000
30	A	258	ASP	-1	-0.907	-0.949	40.840	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	259	GLU	-1	-1.012	-1.002	42.341	-0.033	-0.033	0.000	0.000	0.000	0.000
32	A	260	LEU	0	-0.015	-0.008	43.532	0.002	0.002	0.000	0.000	0.000	0.000
33	A	261	TYR	0	0.009	-0.016	45.074	0.002	0.002	0.000	0.000	0.000	0.000
34	A	262	ALA	0	0.034	0.013	46.734	0.001	0.001	0.000	0.000	0.000	0.000
35	A	263	GLN	0	0.007	0.003	47.419	0.002	0.002	0.000	0.000	0.000	0.000
36	A	264	LYS	1	0.905	0.961	47.629	0.023	0.023	0.000	0.000	0.000	0.000
37	A	265	LEU	0	-0.007	0.006	50.441	0.001	0.001	0.000	0.000	0.000	0.000
38	A	266	LYS	1	0.913	0.957	51.650	0.025	0.025	0.000	0.000	0.000	0.000
39	A	267	TYR	0	-0.008	-0.002	53.960	0.000	0.000	0.000	0.000	0.000	0.000
40	A	268	LYS	1	0.810	0.885	55.658	0.013	0.013	0.000	0.000	0.000	0.000
41	A	269	ALA	0	0.007	-0.003	57.151	0.001	0.001	0.000	0.000	0.000	0.000
42	A	270	ILE	0	-0.022	-0.019	57.683	0.000	0.000	0.000	0.000	0.000	0.000
43	A	271	SER	0	-0.046	-0.027	59.665	0.000	0.000	0.000	0.000	0.000	0.000
44	A	272	GLU	-1	-0.807	-0.866	61.496	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	273	GLU	-1	-0.936	-0.967	63.569	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	274	LEU	0	-0.046	-0.017	64.799	0.000	0.000	0.000	0.000	0.000	0.000
47	A	275	ASP	-1	-0.898	-0.959	64.551	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	276	HIS	0	-0.095	-0.048	67.653	0.000	0.000	0.000	0.000	0.000	0.000
49	A	277	ALA	0	0.001	0.002	69.461	0.000	0.000	0.000	0.000	0.000	0.000
50	A	278	LEU	0	-0.013	-0.020	68.575	0.000	0.000	0.000	0.000	0.000	0.000
51	A	279	ASN	0	-0.064	-0.021	71.918	0.000	0.000	0.000	0.000	0.000	0.000
52	A	280	ASP	-1	-0.822	-0.913	73.747	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	281	MET	0	-0.083	-0.031	74.155	0.000	0.000	0.000	0.000	0.000	0.000
54	A	282	THR	0	-0.074	-0.042	75.201	0.000	0.000	0.000	0.000	0.000	0.000
55	A	283	SER	0	-0.085	-0.029	77.817	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)