FMO DATABASE

FMODB ID: V58L1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-354224.000381
FMO2-HF: Nuclear repulsion	328905.182027
FMO2-HF: Total energy	-25318.818353
FMO2-MP2: Total energy	-25391.594995

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.
-49.12	-44.588	0.685	-1.809	-3.405	0.003

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 : 1.015 / 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

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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	-0.073	-0.025	2.366	1.867	4.631	0.527	-1.358	-1.933	0.005
4	K	30	VAL	0	0.081	0.028	2.908	3.786	4.677	0.157	-0.237	-0.810	-0.001
5	K	31	GLU	-1	-0.851	-0.916	4.927	-27.231	-27.027	-0.001	-0.022	-0.181	0.000
6	K	32	ARG	1	0.970	1.001	6.948	22.657	22.657	0.000	0.000	0.000	0.000
7	K	33	MET	0	-0.082	-0.033	6.671	3.182	3.182	0.000	0.000	0.000	0.000
8	K	34	THR	0	0.007	-0.015	8.650	1.958	1.958	0.000	0.000	0.000	0.000
9	K	35	ASN	0	0.015	0.009	10.702	1.171	1.171	0.000	0.000	0.000	0.000
10	K	36	ASN	0	-0.032	-0.001	11.599	1.712	1.712	0.000	0.000	0.000	0.000
11	K	37	LEU	0	-0.001	0.013	12.740	1.111	1.111	0.000	0.000	0.000	0.000
12	K	38	SER	0	-0.041	-0.027	14.531	0.955	0.955	0.000	0.000	0.000	0.000
13	K	39	SER	0	-0.035	-0.018	16.764	0.779	0.779	0.000	0.000	0.000	0.000
14	K	40	PRO	0	-0.010	0.002	17.793	-0.443	-0.443	0.000	0.000	0.000	0.000
15	K	41	THR	0	0.032	0.008	16.728	0.404	0.404	0.000	0.000	0.000	0.000
16	K	42	ILE	0	-0.006	-0.033	19.971	0.459	0.459	0.000	0.000	0.000	0.000
17	K	43	PHE	0	-0.016	-0.010	18.546	0.359	0.359	0.000	0.000	0.000	0.000
18	K	44	THR	0	0.017	0.017	17.048	0.249	0.249	0.000	0.000	0.000	0.000
19	K	45	ARG	1	0.996	1.024	20.385	10.649	10.649	0.000	0.000	0.000	0.000
20	K	46	LYS	1	0.903	0.953	23.756	9.690	9.690	0.000	0.000	0.000	0.000
21	K	47	TYR	0	-0.047	-0.045	23.163	0.004	0.004	0.000	0.000	0.000	0.000
22	K	48	ARG	1	0.963	1.011	22.489	10.282	10.282	0.000	0.000	0.000	0.000
23	K	49	SER	0	0.017	-0.013	19.440	-0.107	-0.107	0.000	0.000	0.000	0.000
24	K	50	LEU	0	0.018	0.012	20.371	0.467	0.467	0.000	0.000	0.000	0.000
25	K	51	SER	0	0.024	-0.002	18.071	-0.006	-0.006	0.000	0.000	0.000	0.000
26	K	52	LYS	1	0.832	0.907	17.192	11.888	11.888	0.000	0.000	0.000	0.000
27	K	53	GLU	-1	-0.840	-0.907	16.002	-13.980	-13.980	0.000	0.000	0.000	0.000
28	K	54	GLU	-1	-0.811	-0.890	15.117	-14.512	-14.512	0.000	0.000	0.000	0.000
29	K	55	ALA	0	-0.036	-0.014	12.863	-0.753	-0.753	0.000	0.000	0.000	0.000
30	K	56	ALA	0	0.040	0.023	10.037	-0.980	-0.980	0.000	0.000	0.000	0.000
31	K	57	LYS	1	0.930	0.948	9.880	13.679	13.679	0.000	0.000	0.000	0.000
32	K	58	ASN	0	-0.052	-0.040	11.539	-0.435	-0.435	0.000	0.000	0.000	0.000
33	K	59	ALA	0	-0.021	-0.004	7.874	-0.511	-0.511	0.000	0.000	0.000	0.000
34	K	60	GLU	-1	-0.912	-0.967	6.770	-27.301	-27.301	0.000	0.000	0.000	0.000
35	K	61	GLU	-1	-0.924	-0.951	7.994	-20.909	-20.909	0.000	0.000	0.000	0.000
36	K	62	ILE	0	-0.050	-0.038	9.778	-0.090	-0.090	0.000	0.000	0.000	0.000
37	K	63	GLU	-1	-0.890	-0.930	3.925	-50.534	-49.950	0.003	-0.190	-0.396	-0.001
38	K	64	ASP	-1	-0.872	-0.924	7.224	-28.607	-28.607	0.000	0.000	0.000	0.000
39	K	65	ALA	0	0.012	0.016	9.201	0.724	0.724	0.000	0.000	0.000	0.000
40	K	66	ALA	0	-0.048	-0.039	9.059	0.817	0.817	0.000	0.000	0.000	0.000
41	K	67	PHE	0	-0.075	-0.035	6.240	-0.729	-0.729	0.000	0.000	0.000	0.000
42	K	68	THR	0	-0.030	-0.014	9.431	0.951	0.951	0.000	0.000	0.000	0.000
43	K	69	ILE	0	-0.136	-0.061	12.514	2.454	2.454	0.000	0.000	0.000	0.000
44	K	85	ALA	0	0.001	0.029	13.868	-0.286	-0.286	0.000	0.000	0.000	0.000
45	K	86	VAL	0	0.051	-0.005	11.148	1.281	1.281	0.000	0.000	0.000	0.000
46	K	87	GLN	0	-0.002	-0.023	12.965	-0.682	-0.682	0.000	0.000	0.000	0.000
47	K	88	LEU	0	0.005	0.007	14.461	0.096	0.096	0.000	0.000	0.000	0.000
48	K	89	TYR	0	0.000	-0.014	4.663	0.998	1.087	-0.001	-0.002	-0.085	0.000
49	K	90	ALA	0	0.078	0.032	10.820	0.083	0.083	0.000	0.000	0.000	0.000
50	K	91	ARG	1	0.844	0.915	11.684	16.552	16.552	0.000	0.000	0.000	0.000
51	K	92	GLU	-1	-0.819	-0.910	12.812	-15.712	-15.712	0.000	0.000	0.000	0.000
52	K	93	CYS	0	0.010	0.018	8.913	-0.062	-0.062	0.000	0.000	0.000	0.000
53	K	94	SER	0	-0.041	-0.021	11.534	1.002	1.002	0.000	0.000	0.000	0.000
54	K	95	LYS	1	0.949	0.965	14.551	14.290	14.290	0.000	0.000	0.000	0.000
55	K	96	LEU	0	0.079	0.044	12.918	0.980	0.980	0.000	0.000	0.000	0.000
56	K	97	ILE	0	0.019	0.014	11.215	0.646	0.646	0.000	0.000	0.000	0.000
57	K	98	LEU	0	-0.062	-0.040	15.184	0.969	0.969	0.000	0.000	0.000	0.000
58	K	99	GLU	-1	-0.859	-0.919	18.431	-11.724	-11.724	0.000	0.000	0.000	0.000
59	K	100	ILE	0	-0.005	0.018	15.963	0.775	0.775	0.000	0.000	0.000	0.000
60	K	101	LEU	0	-0.026	-0.009	17.301	0.520	0.520	0.000	0.000	0.000	0.000
61	K	102	LYS	1	0.832	0.904	20.434	12.772	12.772	0.000	0.000	0.000	0.000
62	K	103	LYS	1	0.885	0.948	21.039	13.256	13.256	0.000	0.000	0.000	0.000

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