FMO DATABASE

FMODB ID: 94M82

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

Total energy (hartree)

FMO2-HF: Electronic energy	-332474.023493
FMO2-HF: Nuclear repulsion	304014.265416
FMO2-HF: Total energy	-28459.758077
FMO2-MP2: Total energy	-28544.460385

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.
-3.715	-1.31	0.14	-1.253	-1.289	0.004

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 : 0.005 / 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	-0.014	0.001	3.378	-1.770	0.562	0.142	-1.251	-1.222	0.004
4	C	8	VAL	0	0.020	0.000	5.345	0.771	0.807	-0.001	-0.003	-0.031	0.000
5	C	9	VAL	0	0.005	0.007	8.833	0.031	0.031	0.000	0.000	0.000	0.000
6	C	10	LEU	0	0.021	0.016	11.063	0.132	0.132	0.000	0.000	0.000	0.000
7	C	11	GLY	0	0.043	0.030	13.985	-0.019	-0.019	0.000	0.000	0.000	0.000
8	C	12	ASP	-1	-0.872	-0.951	17.023	-0.282	-0.282	0.000	0.000	0.000	0.000
9	C	13	HIS	0	-0.033	-0.010	18.793	0.077	0.077	0.000	0.000	0.000	0.000
10	C	14	PHE	0	-0.007	-0.023	15.492	0.055	0.055	0.000	0.000	0.000	0.000
11	C	15	GLN	0	0.008	0.004	13.271	0.048	0.048	0.000	0.000	0.000	0.000
12	C	16	ALA	0	0.050	0.025	15.494	0.105	0.105	0.000	0.000	0.000	0.000
13	C	17	PHE	0	-0.010	-0.001	17.282	0.064	0.064	0.000	0.000	0.000	0.000
14	C	18	ILE	0	0.008	0.010	11.690	0.102	0.102	0.000	0.000	0.000	0.000
15	C	19	ASP	-1	-0.857	-0.925	15.463	0.385	0.385	0.000	0.000	0.000	0.000
16	C	20	SER	0	-0.105	-0.071	17.187	0.041	0.041	0.000	0.000	0.000	0.000
17	C	21	GLN	0	-0.045	-0.041	17.566	0.023	0.023	0.000	0.000	0.000	0.000
18	C	22	VAL	0	-0.052	-0.020	13.596	0.113	0.113	0.000	0.000	0.000	0.000
19	C	23	ALA	0	-0.022	-0.001	16.840	0.028	0.028	0.000	0.000	0.000	0.000
20	C	24	ASP	-1	-0.882	-0.932	19.820	0.404	0.404	0.000	0.000	0.000	0.000
21	C	25	GLY	0	-0.027	-0.011	19.819	0.076	0.076	0.000	0.000	0.000	0.000
22	C	26	ARG	1	0.828	0.926	19.691	-0.604	-0.604	0.000	0.000	0.000	0.000
23	C	27	TYR	0	-0.015	-0.026	14.478	0.030	0.030	0.000	0.000	0.000	0.000
24	C	28	GLY	0	0.048	0.028	13.919	-0.064	-0.064	0.000	0.000	0.000	0.000
25	C	29	SER	0	-0.031	-0.026	9.053	0.402	0.402	0.000	0.000	0.000	0.000
26	C	30	ALA	0	0.098	0.041	8.875	-0.069	-0.069	0.000	0.000	0.000	0.000
27	C	31	SER	0	0.007	-0.012	5.065	-1.087	-1.050	-0.001	0.001	-0.036	0.000
28	C	32	GLU	-1	-0.892	-0.917	8.185	1.737	1.737	0.000	0.000	0.000	0.000
29	C	33	VAL	0	0.054	0.037	11.321	-0.215	-0.215	0.000	0.000	0.000	0.000
30	C	34	ILE	0	0.004	0.005	8.956	-0.170	-0.170	0.000	0.000	0.000	0.000
31	C	35	ARG	1	0.860	0.912	8.039	-3.331	-3.331	0.000	0.000	0.000	0.000
32	C	36	ALA	0	-0.035	-0.005	11.769	-0.139	-0.139	0.000	0.000	0.000	0.000
33	C	37	GLY	0	0.018	0.009	15.080	-0.092	-0.092	0.000	0.000	0.000	0.000
34	C	38	LEU	0	-0.021	-0.020	10.183	-0.090	-0.090	0.000	0.000	0.000	0.000
35	C	39	ARG	1	0.981	1.005	14.502	-0.877	-0.877	0.000	0.000	0.000	0.000
36	C	40	LEU	0	0.018	0.019	16.575	-0.059	-0.059	0.000	0.000	0.000	0.000
37	C	41	LEU	0	-0.015	-0.007	16.750	-0.048	-0.048	0.000	0.000	0.000	0.000
38	C	42	GLU	-1	-0.947	-0.974	16.277	0.335	0.335	0.000	0.000	0.000	0.000
39	C	43	GLU	-1	-0.911	-0.973	18.942	0.356	0.356	0.000	0.000	0.000	0.000
40	C	44	ASN	0	-0.063	-0.024	21.897	-0.014	-0.014	0.000	0.000	0.000	0.000
41	C	45	GLU	-1	-0.825	-0.916	21.867	-0.063	-0.063	0.000	0.000	0.000	0.000
42	C	46	ALA	0	0.008	0.012	22.371	-0.015	-0.015	0.000	0.000	0.000	0.000
43	C	47	LYS	1	0.908	0.944	24.207	-0.163	-0.163	0.000	0.000	0.000	0.000
44	C	48	LEU	0	-0.023	-0.001	26.768	-0.007	-0.007	0.000	0.000	0.000	0.000
45	C	49	ALA	0	-0.021	-0.017	26.313	-0.013	-0.013	0.000	0.000	0.000	0.000
46	C	50	ALA	0	0.013	0.006	28.237	-0.005	-0.005	0.000	0.000	0.000	0.000
47	C	51	LEU	0	-0.020	-0.001	30.155	-0.002	-0.002	0.000	0.000	0.000	0.000
48	C	52	ARG	1	0.872	0.920	27.193	0.041	0.041	0.000	0.000	0.000	0.000
49	C	53	ALA	0	0.007	0.008	31.908	-0.005	-0.005	0.000	0.000	0.000	0.000
50	C	54	ALA	0	0.026	0.010	33.792	-0.001	-0.001	0.000	0.000	0.000	0.000
51	C	55	LEU	0	-0.045	-0.021	36.189	0.001	0.001	0.000	0.000	0.000	0.000
52	C	56	ILE	0	0.028	0.022	34.995	-0.003	-0.003	0.000	0.000	0.000	0.000
53	C	57	GLU	-1	-0.954	-0.972	37.406	0.045	0.045	0.000	0.000	0.000	0.000
54	C	58	GLY	0	-0.007	-0.005	39.578	0.001	0.001	0.000	0.000	0.000	0.000
55	C	59	GLU	-1	-0.999	-0.995	40.643	-0.015	-0.015	0.000	0.000	0.000	0.000
56	C	60	GLU	-1	-0.992	-1.004	40.506	-0.015	-0.015	0.000	0.000	0.000	0.000
57	C	61	SER	0	-0.130	-0.059	43.898	0.002	0.002	0.000	0.000	0.000	0.000
58	C	62	GLY	0	-0.024	-0.003	45.457	0.001	0.001	0.000	0.000	0.000	0.000
59	C	63	PHE	0	-0.039	-0.025	47.044	0.002	0.002	0.000	0.000	0.000	0.000
60	C	64	ILE	0	0.006	-0.007	51.174	0.001	0.001	0.000	0.000	0.000	0.000
61	C	65	GLU	-1	-0.947	-0.981	54.160	0.010	0.010	0.000	0.000	0.000	0.000
62	C	66	ASP	-1	-0.963	-0.980	56.550	0.020	0.020	0.000	0.000	0.000	0.000
63	C	67	PHE	0	-0.045	-0.021	52.869	0.002	0.002	0.000	0.000	0.000	0.000
64	C	68	ASP	-1	-0.824	-0.902	56.690	0.034	0.034	0.000	0.000	0.000	0.000
65	C	69	PHE	0	0.005	-0.014	50.975	0.003	0.003	0.000	0.000	0.000	0.000
66	C	70	ASP	-1	-0.923	-0.953	56.676	0.043	0.043	0.000	0.000	0.000	0.000
67	C	71	ALA	0	0.012	-0.002	59.495	0.003	0.003	0.000	0.000	0.000	0.000
68	C	72	PHE	0	-0.015	0.001	50.545	0.003	0.003	0.000	0.000	0.000	0.000
69	C	73	ILE	0	-0.014	-0.015	54.783	0.004	0.004	0.000	0.000	0.000	0.000
70	C	74	GLU	-1	-0.812	-0.864	56.675	0.050	0.050	0.000	0.000	0.000	0.000
71	C	75	GLU	-1	-0.897	-0.956	57.767	0.048	0.048	0.000	0.000	0.000	0.000
72	C	76	ARG	1	0.861	0.931	49.409	-0.068	-0.068	0.000	0.000	0.000	0.000
73	C	77	SER	0	-0.057	-0.041	55.721	0.005	0.005	0.000	0.000	0.000	0.000
74	C	78	ARG	1	0.739	0.866	57.973	-0.048	-0.048	0.000	0.000	0.000	0.000
75	C	79	ALA	0	-0.097	-0.044	55.892	0.004	0.004	0.000	0.000	0.000	0.000

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