FMO DATABASE

FMODB ID: LZ7N9

Calculation Name: 3KXE-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KXE

Chain ID: C

ChEMBL ID:

UniProt ID: P58091

Base Structure: X-ray

Registration Date: 2023-06-22

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	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	75
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-332103.0079
FMO2-HF: Nuclear repulsion	303643.572285
FMO2-HF: Total energy	-28459.435615
FMO2-MP2: Total energy	-28544.169091

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(C:5:ASN)

Summations of interaction energy for fragment #1(C:5:ASN)

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.
-2.828	-0.363	-0.026	-1.292	-1.146	0.006

Interaction energy analysis for fragmet #1(C:5:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : 0.006

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	C	7	SER	0	-0.009	0.007	3.837	-0.529	1.936	-0.026	-1.292	-1.146	0.006
4	C	8	VAL	0	0.007	-0.007	6.111	0.514	0.514	0.000	0.000	0.000	0.000
5	C	9	VAL	0	0.020	0.017	9.580	0.152	0.152	0.000	0.000	0.000	0.000
6	C	10	LEU	0	0.014	0.014	11.636	0.127	0.127	0.000	0.000	0.000	0.000
7	C	11	GLY	0	0.019	0.010	14.408	-0.030	-0.030	0.000	0.000	0.000	0.000
8	C	12	ASP	-1	-0.856	-0.943	17.377	-0.187	-0.187	0.000	0.000	0.000	0.000
9	C	13	HIS	0	-0.029	-0.012	19.329	0.066	0.066	0.000	0.000	0.000	0.000
10	C	14	PHE	0	0.013	-0.012	16.456	0.050	0.050	0.000	0.000	0.000	0.000
11	C	15	GLN	0	0.004	0.012	13.653	0.082	0.082	0.000	0.000	0.000	0.000
12	C	16	ALA	0	0.037	0.028	16.101	0.091	0.091	0.000	0.000	0.000	0.000
13	C	17	PHE	0	-0.016	-0.007	18.100	0.063	0.063	0.000	0.000	0.000	0.000
14	C	18	ILE	0	-0.005	-0.016	12.399	0.097	0.097	0.000	0.000	0.000	0.000
15	C	19	ASP	-1	-0.852	-0.924	15.611	0.480	0.480	0.000	0.000	0.000	0.000
16	C	20	SER	0	-0.124	-0.069	17.588	0.025	0.025	0.000	0.000	0.000	0.000
17	C	21	GLN	0	-0.048	-0.033	17.529	0.039	0.039	0.000	0.000	0.000	0.000
18	C	22	VAL	0	-0.036	-0.022	13.858	0.057	0.057	0.000	0.000	0.000	0.000
19	C	23	ALA	0	-0.033	0.004	17.088	0.027	0.027	0.000	0.000	0.000	0.000
20	C	24	ASP	-1	-0.890	-0.937	20.038	0.442	0.442	0.000	0.000	0.000	0.000
21	C	25	GLY	0	-0.023	-0.014	20.190	0.065	0.065	0.000	0.000	0.000	0.000
22	C	26	ARG	1	0.831	0.932	19.810	-0.638	-0.638	0.000	0.000	0.000	0.000
23	C	27	TYR	0	-0.030	-0.035	14.738	0.042	0.042	0.000	0.000	0.000	0.000
24	C	28	GLY	0	0.067	0.041	14.292	-0.075	-0.075	0.000	0.000	0.000	0.000
25	C	29	SER	0	-0.030	-0.023	9.420	0.333	0.333	0.000	0.000	0.000	0.000
26	C	30	ALA	0	0.107	0.041	9.061	-0.087	-0.087	0.000	0.000	0.000	0.000
27	C	31	SER	0	-0.002	-0.013	5.320	-0.889	-0.889	0.000	0.000	0.000	0.000
28	C	32	GLU	-1	-0.944	-0.968	8.386	1.557	1.557	0.000	0.000	0.000	0.000
29	C	33	VAL	0	0.039	0.039	11.541	-0.225	-0.225	0.000	0.000	0.000	0.000
30	C	34	ILE	0	0.023	0.001	9.180	-0.173	-0.173	0.000	0.000	0.000	0.000
31	C	35	ARG	1	0.922	0.964	7.675	-3.535	-3.535	0.000	0.000	0.000	0.000
32	C	36	ALA	0	-0.013	0.002	11.592	-0.164	-0.164	0.000	0.000	0.000	0.000
33	C	37	GLY	0	0.022	0.012	14.981	-0.102	-0.102	0.000	0.000	0.000	0.000
34	C	38	LEU	0	-0.013	-0.017	10.177	-0.081	-0.081	0.000	0.000	0.000	0.000
35	C	39	ARG	1	0.967	1.009	14.440	-1.005	-1.005	0.000	0.000	0.000	0.000
36	C	40	LEU	0	0.029	0.022	16.473	-0.061	-0.061	0.000	0.000	0.000	0.000
37	C	41	LEU	0	-0.024	-0.013	16.006	-0.055	-0.055	0.000	0.000	0.000	0.000
38	C	42	GLU	-1	-0.948	-0.985	15.861	0.388	0.388	0.000	0.000	0.000	0.000
39	C	43	GLU	-1	-0.919	-0.974	18.336	0.416	0.416	0.000	0.000	0.000	0.000
40	C	44	ASN	0	-0.065	-0.029	21.458	-0.020	-0.020	0.000	0.000	0.000	0.000
41	C	45	GLU	-1	-0.921	-0.962	20.761	-0.027	-0.027	0.000	0.000	0.000	0.000
42	C	46	ALA	0	0.003	-0.003	21.871	-0.021	-0.021	0.000	0.000	0.000	0.000
43	C	47	LYS	1	0.907	0.944	23.703	-0.204	-0.204	0.000	0.000	0.000	0.000
44	C	48	LEU	0	-0.020	-0.001	26.065	-0.013	-0.013	0.000	0.000	0.000	0.000
45	C	49	ALA	0	0.001	-0.003	25.938	-0.015	-0.015	0.000	0.000	0.000	0.000
46	C	50	ALA	0	0.001	0.000	27.674	-0.007	-0.007	0.000	0.000	0.000	0.000
47	C	51	LEU	0	-0.018	-0.001	29.564	-0.004	-0.004	0.000	0.000	0.000	0.000
48	C	52	ARG	1	0.964	0.975	27.882	0.003	0.003	0.000	0.000	0.000	0.000
49	C	53	ALA	0	0.019	0.011	31.629	-0.006	-0.006	0.000	0.000	0.000	0.000
50	C	54	ALA	0	-0.006	0.004	33.466	-0.002	-0.002	0.000	0.000	0.000	0.000
51	C	55	LEU	0	-0.014	-0.019	35.598	0.000	0.000	0.000	0.000	0.000	0.000
52	C	56	ILE	0	0.010	0.018	34.620	-0.004	-0.004	0.000	0.000	0.000	0.000
53	C	57	GLU	-1	-0.938	-0.960	37.317	0.062	0.062	0.000	0.000	0.000	0.000
54	C	58	GLY	0	-0.007	-0.008	39.394	0.000	0.000	0.000	0.000	0.000	0.000
55	C	59	GLU	-1	-1.001	-0.992	40.590	0.003	0.003	0.000	0.000	0.000	0.000
56	C	60	GLU	-1	-1.001	-1.011	40.262	0.003	0.003	0.000	0.000	0.000	0.000
57	C	61	SER	0	-0.141	-0.063	43.619	0.001	0.001	0.000	0.000	0.000	0.000
58	C	62	GLY	0	-0.020	0.003	45.240	0.000	0.000	0.000	0.000	0.000	0.000
59	C	63	PHE	0	-0.019	-0.019	46.529	0.003	0.003	0.000	0.000	0.000	0.000
60	C	64	ILE	0	-0.019	-0.005	50.752	0.000	0.000	0.000	0.000	0.000	0.000
61	C	65	GLU	-1	-0.928	-0.981	53.323	0.019	0.019	0.000	0.000	0.000	0.000
62	C	66	ASP	-1	-0.991	-0.992	55.867	0.029	0.029	0.000	0.000	0.000	0.000
63	C	67	PHE	0	-0.053	-0.023	52.537	0.002	0.002	0.000	0.000	0.000	0.000
64	C	68	ASP	-1	-0.804	-0.895	56.156	0.042	0.042	0.000	0.000	0.000	0.000
65	C	69	PHE	0	-0.010	-0.029	50.398	0.003	0.003	0.000	0.000	0.000	0.000
66	C	70	ASP	-1	-0.901	-0.943	56.211	0.052	0.052	0.000	0.000	0.000	0.000
67	C	71	ALA	0	0.013	0.003	59.191	0.003	0.003	0.000	0.000	0.000	0.000
68	C	72	PHE	0	-0.029	-0.011	49.883	0.003	0.003	0.000	0.000	0.000	0.000
69	C	73	ILE	0	-0.004	-0.008	54.425	0.004	0.004	0.000	0.000	0.000	0.000
70	C	74	GLU	-1	-0.849	-0.884	56.270	0.057	0.057	0.000	0.000	0.000	0.000
71	C	75	GLU	-1	-0.922	-0.965	57.058	0.056	0.056	0.000	0.000	0.000	0.000
72	C	76	ARG	1	0.851	0.915	48.984	-0.078	-0.078	0.000	0.000	0.000	0.000
73	C	77	SER	0	-0.060	-0.044	55.222	0.005	0.005	0.000	0.000	0.000	0.000
74	C	78	ARG	1	0.765	0.881	57.359	-0.055	-0.055	0.000	0.000	0.000	0.000
75	C	79	ALA	0	-0.049	-0.006	55.439	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:5:ASN)