FMO DATABASE

FMODB ID: YZ682

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	OptH
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	-354353.689572
FMO2-HF: Nuclear repulsion	329035.52477
FMO2-HF: Total energy	-25318.164801
FMO2-MP2: Total energy	-25390.977577

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.
-46.27	-41.724	0.58	-1.945	-3.18	0.015

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 : 1.017 / q_NPA : 0.994

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	K	29	LEU	0	-0.038	-0.004	2.813	-0.374	2.931	0.441	-1.670	-2.076	0.015
4	K	30	VAL	0	0.103	0.043	2.916	1.229	2.074	0.141	-0.241	-0.745	0.000
5	K	31	GLU	-1	-0.904	-0.893	4.932	-25.877	-25.689	-0.001	-0.017	-0.169	0.000
6	K	32	ARG	1	0.978	0.996	6.974	21.548	21.548	0.000	0.000	0.000	0.000
7	K	33	MET	0	-0.056	-0.037	7.503	2.527	2.527	0.000	0.000	0.000	0.000
8	K	34	THR	0	0.037	-0.044	8.178	1.583	1.583	0.000	0.000	0.000	0.000
9	K	35	ASN	0	0.000	0.034	10.694	0.762	0.762	0.000	0.000	0.000	0.000
10	K	36	ASN	0	-0.034	-0.006	12.425	1.506	1.506	0.000	0.000	0.000	0.000
11	K	37	LEU	0	0.005	0.013	12.894	1.048	1.048	0.000	0.000	0.000	0.000
12	K	38	SER	0	-0.041	-0.050	14.318	0.795	0.795	0.000	0.000	0.000	0.000
13	K	39	SER	0	-0.065	-0.033	16.863	0.750	0.750	0.000	0.000	0.000	0.000
14	K	40	PRO	0	-0.008	0.002	18.243	-0.403	-0.403	0.000	0.000	0.000	0.000
15	K	41	THR	0	0.057	0.025	17.441	0.492	0.492	0.000	0.000	0.000	0.000
16	K	42	ILE	0	-0.008	-0.035	20.702	0.472	0.472	0.000	0.000	0.000	0.000
17	K	43	PHE	0	-0.027	-0.021	19.153	0.326	0.326	0.000	0.000	0.000	0.000
18	K	44	THR	0	0.004	0.012	17.930	0.261	0.261	0.000	0.000	0.000	0.000
19	K	45	ARG	1	1.011	1.028	21.262	10.485	10.485	0.000	0.000	0.000	0.000
20	K	46	LYS	1	0.907	0.958	24.589	9.366	9.366	0.000	0.000	0.000	0.000
21	K	47	TYR	0	-0.072	-0.058	24.137	-0.080	-0.080	0.000	0.000	0.000	0.000
22	K	48	ARG	1	0.954	1.007	23.176	9.987	9.987	0.000	0.000	0.000	0.000
23	K	49	SER	0	0.010	-0.008	19.363	0.052	0.052	0.000	0.000	0.000	0.000
24	K	50	LEU	0	0.025	0.014	20.316	0.417	0.417	0.000	0.000	0.000	0.000
25	K	51	SER	0	0.015	-0.008	17.951	-0.015	-0.015	0.000	0.000	0.000	0.000
26	K	52	LYS	1	0.884	0.948	17.063	11.682	11.682	0.000	0.000	0.000	0.000
27	K	53	GLU	-1	-0.917	-0.946	15.981	-13.585	-13.585	0.000	0.000	0.000	0.000
28	K	54	GLU	-1	-0.926	-0.976	15.106	-13.989	-13.989	0.000	0.000	0.000	0.000
29	K	55	ALA	0	-0.052	-0.024	12.806	-0.684	-0.684	0.000	0.000	0.000	0.000
30	K	56	ALA	0	0.058	0.024	10.035	-0.890	-0.890	0.000	0.000	0.000	0.000
31	K	57	LYS	1	1.044	1.020	9.876	13.765	13.765	0.000	0.000	0.000	0.000
32	K	58	ASN	0	-0.009	-0.005	11.541	-0.444	-0.444	0.000	0.000	0.000	0.000
33	K	59	ALA	0	-0.040	-0.013	7.828	-0.400	-0.400	0.000	0.000	0.000	0.000
34	K	60	GLU	-1	-0.941	-0.975	6.705	-26.470	-26.470	0.000	0.000	0.000	0.000
35	K	61	GLU	-1	-0.905	-0.945	7.999	-20.448	-20.448	0.000	0.000	0.000	0.000
36	K	62	ILE	0	-0.056	-0.042	10.292	-0.046	-0.046	0.000	0.000	0.000	0.000
37	K	63	GLU	-1	-0.891	-0.896	4.107	-41.589	-41.381	-0.001	-0.017	-0.190	0.000
38	K	64	ASP	-1	-0.800	-0.889	7.437	-26.431	-26.431	0.000	0.000	0.000	0.000
39	K	65	ALA	0	0.020	0.070	8.927	0.638	0.638	0.000	0.000	0.000	0.000
40	K	66	ALA	0	-0.062	-0.045	9.290	0.665	0.665	0.000	0.000	0.000	0.000
41	K	67	PHE	0	-0.089	-0.035	6.193	-0.832	-0.832	0.000	0.000	0.000	0.000
42	K	68	THR	0	-0.083	-0.100	9.165	0.622	0.622	0.000	0.000	0.000	0.000
43	K	69	ILE	0	-0.120	-0.049	12.391	1.814	1.814	0.000	0.000	0.000	0.000
44	K	85	ALA	0	0.004	0.033	14.058	-0.265	-0.265	0.000	0.000	0.000	0.000
45	K	86	VAL	0	0.046	-0.006	11.282	1.237	1.237	0.000	0.000	0.000	0.000
46	K	87	GLN	0	-0.003	-0.022	13.274	-0.596	-0.596	0.000	0.000	0.000	0.000
47	K	88	LEU	0	0.016	0.001	14.423	0.123	0.123	0.000	0.000	0.000	0.000
48	K	89	TYR	0	-0.015	-0.049	4.855	0.972	0.972	0.000	0.000	0.000	0.000
49	K	90	ALA	0	0.074	0.028	11.317	0.230	0.230	0.000	0.000	0.000	0.000
50	K	91	ARG	1	0.906	0.961	12.314	15.795	15.795	0.000	0.000	0.000	0.000
51	K	92	GLU	-1	-0.887	-0.956	13.019	-15.531	-15.531	0.000	0.000	0.000	0.000
52	K	93	CYS	0	0.019	0.022	9.475	0.088	0.088	0.000	0.000	0.000	0.000
53	K	94	SER	0	-0.045	-0.023	12.185	0.954	0.954	0.000	0.000	0.000	0.000
54	K	95	LYS	1	0.942	0.958	15.353	13.760	13.760	0.000	0.000	0.000	0.000
55	K	96	LEU	0	0.096	0.063	12.988	0.897	0.897	0.000	0.000	0.000	0.000
56	K	97	ILE	0	0.006	0.006	12.265	0.600	0.600	0.000	0.000	0.000	0.000
57	K	98	LEU	0	-0.074	-0.047	15.980	0.899	0.899	0.000	0.000	0.000	0.000
58	K	99	GLU	-1	-0.948	-0.976	19.140	-11.460	-11.460	0.000	0.000	0.000	0.000
59	K	100	ILE	0	-0.037	-0.005	16.132	0.630	0.630	0.000	0.000	0.000	0.000
60	K	101	LEU	0	-0.039	-0.022	17.854	0.520	0.520	0.000	0.000	0.000	0.000
61	K	102	LYS	1	0.917	0.955	20.978	11.934	11.934	0.000	0.000	0.000	0.000
62	K	103	LYS	1	0.955	0.997	21.482	12.708	12.708	0.000	0.000	0.000	0.000

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