FMO DATABASE

FMODB ID: 172KZ

Calculation Name: 4M70-K-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4M70

Chain ID: K

ChEMBL ID:

UniProt ID: I7JSB1

Base Structure: X-ray

Registration Date: 2023-06-21

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	62
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-354402.666468
FMO2-HF: Nuclear repulsion	329083.532447
FMO2-HF: Total energy	-25319.134022
FMO2-MP2: Total energy	-25391.850035

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(K:27:LYS)

Summations of interaction energy for fragment #1(K:27:LYS)

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.
-68.061	-61.593	5.114	-5.148	-6.432	-0.04

Interaction energy analysis for fragmet #1(K:27:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.992 / q_NPA : 0.985

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

Sort

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	K	29	LEU	0	-0.070	-0.021	2.730	1.998	4.686	0.290	-1.260	-1.717	0.006
4	K	30	VAL	0	0.066	0.028	2.740	3.546	4.864	0.408	-0.495	-1.230	-0.001
5	K	31	GLU	-1	-0.876	-0.937	4.540	-27.298	-26.984	-0.001	-0.067	-0.247	0.000
6	K	32	ARG	1	0.969	0.991	6.638	23.176	23.176	0.000	0.000	0.000	0.000
7	K	33	MET	0	-0.078	-0.027	6.390	3.518	3.518	0.000	0.000	0.000	0.000
8	K	34	THR	0	0.007	-0.012	8.133	2.395	2.395	0.000	0.000	0.000	0.000
9	K	35	ASN	0	0.018	0.027	10.641	1.421	1.421	0.000	0.000	0.000	0.000
10	K	36	ASN	0	-0.006	0.004	11.155	1.819	1.819	0.000	0.000	0.000	0.000
11	K	37	LEU	0	0.016	0.023	12.415	1.244	1.244	0.000	0.000	0.000	0.000
12	K	38	SER	0	-0.041	-0.036	14.369	0.747	0.747	0.000	0.000	0.000	0.000
13	K	39	SER	0	-0.013	-0.002	16.582	0.658	0.658	0.000	0.000	0.000	0.000
14	K	40	PRO	0	-0.016	0.006	17.664	-0.446	-0.446	0.000	0.000	0.000	0.000
15	K	41	THR	0	0.018	-0.008	16.685	0.355	0.355	0.000	0.000	0.000	0.000
16	K	42	ILE	0	-0.032	-0.039	20.011	0.546	0.546	0.000	0.000	0.000	0.000
17	K	43	PHE	0	-0.003	-0.003	18.537	0.377	0.377	0.000	0.000	0.000	0.000
18	K	44	THR	0	-0.005	0.014	16.583	0.291	0.291	0.000	0.000	0.000	0.000
19	K	45	ARG	1	1.006	1.018	19.980	10.861	10.861	0.000	0.000	0.000	0.000
20	K	46	LYS	1	0.911	0.952	23.625	9.874	9.874	0.000	0.000	0.000	0.000
21	K	47	TYR	0	-0.032	-0.018	22.340	0.406	0.406	0.000	0.000	0.000	0.000
22	K	48	ARG	1	0.926	0.970	21.797	10.416	10.416	0.000	0.000	0.000	0.000
23	K	49	SER	0	0.020	-0.021	18.778	-0.109	-0.109	0.000	0.000	0.000	0.000
24	K	50	LEU	0	0.013	0.010	19.953	0.492	0.492	0.000	0.000	0.000	0.000
25	K	51	SER	0	0.024	0.000	17.722	0.088	0.088	0.000	0.000	0.000	0.000
26	K	52	LYS	1	0.824	0.900	16.990	11.992	11.992	0.000	0.000	0.000	0.000
27	K	53	GLU	-1	-0.812	-0.885	15.969	-14.193	-14.193	0.000	0.000	0.000	0.000
28	K	54	GLU	-1	-0.806	-0.893	14.707	-14.840	-14.840	0.000	0.000	0.000	0.000
29	K	55	ALA	0	-0.021	0.003	12.904	-0.744	-0.744	0.000	0.000	0.000	0.000
30	K	56	ALA	0	0.019	0.020	9.695	-1.134	-1.134	0.000	0.000	0.000	0.000
31	K	57	LYS	1	0.888	0.919	9.676	13.769	13.769	0.000	0.000	0.000	0.000
32	K	58	ASN	0	-0.045	-0.036	11.576	-0.266	-0.266	0.000	0.000	0.000	0.000
33	K	59	ALA	0	-0.008	0.000	7.535	-0.617	-0.617	0.000	0.000	0.000	0.000
34	K	60	GLU	-1	-0.916	-0.973	6.708	-28.313	-28.313	0.000	0.000	0.000	0.000
35	K	61	GLU	-1	-0.928	-0.957	7.800	-21.925	-21.925	0.000	0.000	0.000	0.000
36	K	62	ILE	0	-0.048	-0.030	9.262	0.045	0.045	0.000	0.000	0.000	0.000
37	K	63	GLU	-1	-0.836	-0.911	2.170	-69.154	-67.130	4.418	-3.322	-3.120	-0.045
38	K	64	ASP	-1	-0.882	-0.925	6.359	-31.143	-31.143	0.000	0.000	0.000	0.000
39	K	65	ALA	0	0.034	0.021	8.409	0.990	0.990	0.000	0.000	0.000	0.000
40	K	66	ALA	0	-0.048	-0.037	8.369	1.046	1.046	0.000	0.000	0.000	0.000
41	K	67	PHE	0	-0.080	-0.035	5.612	-0.850	-0.850	0.000	0.000	0.000	0.000
42	K	68	THR	0	-0.023	-0.003	8.903	1.001	1.001	0.000	0.000	0.000	0.000
43	K	69	ILE	0	-0.139	-0.073	12.017	3.014	3.014	0.000	0.000	0.000	0.000
44	K	85	ALA	0	0.024	0.028	13.565	-0.225	-0.225	0.000	0.000	0.000	0.000
45	K	86	VAL	0	0.043	0.004	10.671	1.233	1.233	0.000	0.000	0.000	0.000
46	K	87	GLN	0	-0.006	-0.015	12.761	-0.796	-0.796	0.000	0.000	0.000	0.000
47	K	88	LEU	0	0.005	-0.003	14.196	0.155	0.155	0.000	0.000	0.000	0.000
48	K	89	TYR	0	-0.013	-0.015	4.275	1.278	1.402	-0.001	-0.004	-0.118	0.000
49	K	90	ALA	0	0.068	0.025	10.156	-0.222	-0.222	0.000	0.000	0.000	0.000
50	K	91	ARG	1	0.823	0.896	11.204	17.152	17.152	0.000	0.000	0.000	0.000
51	K	92	GLU	-1	-0.791	-0.895	12.402	-16.109	-16.109	0.000	0.000	0.000	0.000
52	K	93	CYS	0	0.025	0.026	8.306	-0.160	-0.160	0.000	0.000	0.000	0.000
53	K	94	SER	0	-0.047	-0.023	10.909	1.181	1.181	0.000	0.000	0.000	0.000
54	K	95	LYS	1	0.952	0.971	14.027	14.783	14.783	0.000	0.000	0.000	0.000
55	K	96	LEU	0	0.056	0.032	12.615	1.059	1.059	0.000	0.000	0.000	0.000
56	K	97	ILE	0	0.015	0.010	10.853	0.587	0.587	0.000	0.000	0.000	0.000
57	K	98	LEU	0	-0.025	-0.020	14.697	1.021	1.021	0.000	0.000	0.000	0.000
58	K	99	GLU	-1	-0.830	-0.905	18.103	-12.204	-12.204	0.000	0.000	0.000	0.000
59	K	100	ILE	0	-0.014	0.014	15.596	0.827	0.827	0.000	0.000	0.000	0.000
60	K	101	LEU	0	-0.005	-0.002	17.164	0.608	0.608	0.000	0.000	0.000	0.000
61	K	102	LYS	1	0.791	0.876	20.090	13.095	13.095	0.000	0.000	0.000	0.000
62	K	103	LYS	1	0.879	0.957	20.369	13.623	13.623	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(K:27:LYS)