FMO DATABASE

FMODB ID: 14R3Z

Calculation Name: 1M1E-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1M1E

Chain ID: B

ChEMBL ID:

UniProt ID: Q9NSA3

Base Structure: X-ray

Registration Date: 2023-06-20

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	70
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-341901.057927
FMO2-HF: Nuclear repulsion	313462.69538
FMO2-HF: Total energy	-28438.362547
FMO2-MP2: Total energy	-28518.949581

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(B:9:LYS)

Summations of interaction energy for fragment #1(B:9: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.
-90.32	-80.446	10.273	-8.934	-11.211	-0.083

Interaction energy analysis for fragmet #1(B:9:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.950 / q_NPA : 0.969

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	B	11	PRO	0	0.036	0.007	3.749	-5.596	-2.611	-0.029	-1.581	-1.374	0.007
4	B	12	GLU	-1	-0.899	-0.941	6.343	-28.344	-28.344	0.000	0.000	0.000	0.000
5	B	13	GLU	-1	-0.866	-0.951	2.472	-64.288	-59.394	2.029	-3.545	-3.378	-0.040
6	B	14	MET	0	-0.070	-0.027	2.684	-11.745	-13.250	6.374	-1.405	-3.465	-0.017
7	B	15	TYR	0	0.012	0.011	4.590	3.138	3.213	-0.001	-0.007	-0.066	0.000
8	B	16	ILE	0	0.030	0.018	7.265	2.074	2.074	0.000	0.000	0.000	0.000
9	B	17	GLN	0	0.009	-0.004	2.454	-15.336	-11.911	1.900	-2.396	-2.928	-0.033
10	B	18	GLN	0	-0.019	-0.017	6.405	-0.380	-0.380	0.000	0.000	0.000	0.000
11	B	19	LYS	1	0.972	1.004	8.487	21.961	21.961	0.000	0.000	0.000	0.000
12	B	20	VAL	0	0.002	0.005	9.659	1.909	1.909	0.000	0.000	0.000	0.000
13	B	21	ARG	1	0.946	0.984	6.387	36.415	36.415	0.000	0.000	0.000	0.000
14	B	22	VAL	0	-0.014	-0.009	11.582	1.771	1.771	0.000	0.000	0.000	0.000
15	B	23	LEU	0	-0.012	-0.001	14.226	1.306	1.306	0.000	0.000	0.000	0.000
16	B	24	LEU	0	0.000	0.001	12.759	1.258	1.258	0.000	0.000	0.000	0.000
17	B	25	MET	0	-0.037	0.012	15.848	0.893	0.893	0.000	0.000	0.000	0.000
18	B	26	LEU	0	0.047	0.006	17.612	0.904	0.904	0.000	0.000	0.000	0.000
19	B	27	ARG	1	0.906	0.954	19.616	15.456	15.456	0.000	0.000	0.000	0.000
20	B	28	LYS	1	0.842	0.938	19.276	15.965	15.965	0.000	0.000	0.000	0.000
21	B	29	MET	0	-0.071	-0.022	20.185	0.420	0.420	0.000	0.000	0.000	0.000
22	B	30	GLY	0	0.030	0.025	23.705	0.512	0.512	0.000	0.000	0.000	0.000
23	B	31	SER	0	-0.044	-0.005	23.610	0.520	0.520	0.000	0.000	0.000	0.000
24	B	32	ASN	0	-0.026	-0.023	24.108	-0.496	-0.496	0.000	0.000	0.000	0.000
25	B	33	LEU	0	-0.014	0.000	19.295	-0.285	-0.285	0.000	0.000	0.000	0.000
26	B	34	THR	0	0.008	-0.011	21.950	0.510	0.510	0.000	0.000	0.000	0.000
27	B	35	ALA	0	0.054	0.012	22.989	-0.380	-0.380	0.000	0.000	0.000	0.000
28	B	36	SER	0	0.013	0.001	21.166	-0.193	-0.193	0.000	0.000	0.000	0.000
29	B	37	GLU	-1	-0.882	-0.932	18.541	-15.935	-15.935	0.000	0.000	0.000	0.000
30	B	38	GLU	-1	-0.821	-0.916	18.398	-14.889	-14.889	0.000	0.000	0.000	0.000
31	B	39	GLU	-1	-0.914	-0.962	19.818	-14.829	-14.829	0.000	0.000	0.000	0.000
32	B	40	PHE	0	-0.035	-0.019	11.331	-0.730	-0.730	0.000	0.000	0.000	0.000
33	B	41	LEU	0	-0.008	-0.026	14.644	-1.404	-1.404	0.000	0.000	0.000	0.000
34	B	42	ARG	1	0.903	0.967	15.787	13.531	13.531	0.000	0.000	0.000	0.000
35	B	43	THR	0	-0.006	0.001	14.455	-0.185	-0.185	0.000	0.000	0.000	0.000
36	B	44	TYR	0	-0.016	-0.012	10.634	-0.942	-0.942	0.000	0.000	0.000	0.000
37	B	45	ALA	0	0.088	0.042	12.052	-1.408	-1.408	0.000	0.000	0.000	0.000
38	B	46	GLY	0	-0.016	0.003	11.498	-0.128	-0.128	0.000	0.000	0.000	0.000
39	B	47	VAL	0	0.016	-0.001	6.804	-1.495	-1.495	0.000	0.000	0.000	0.000
40	B	48	VAL	0	0.003	0.007	8.909	-0.831	-0.831	0.000	0.000	0.000	0.000
41	B	49	ASN	0	0.002	-0.010	11.875	1.069	1.069	0.000	0.000	0.000	0.000
42	B	50	SER	0	-0.051	-0.019	6.829	0.461	0.461	0.000	0.000	0.000	0.000
43	B	51	GLN	0	-0.043	-0.038	7.213	1.449	1.449	0.000	0.000	0.000	0.000
44	B	52	LEU	0	-0.047	-0.018	10.014	1.213	1.213	0.000	0.000	0.000	0.000
45	B	53	SER	0	-0.026	-0.002	12.257	2.105	2.105	0.000	0.000	0.000	0.000
46	B	54	GLN	0	0.002	0.008	7.314	-1.784	-1.784	0.000	0.000	0.000	0.000
47	B	55	LEU	0	0.038	0.006	12.313	1.154	1.154	0.000	0.000	0.000	0.000
48	B	56	PRO	0	-0.062	-0.007	12.424	-1.023	-1.023	0.000	0.000	0.000	0.000
49	B	57	PRO	0	0.043	0.010	14.764	0.871	0.871	0.000	0.000	0.000	0.000
50	B	58	HIS	0	-0.033	-0.045	16.258	-0.376	-0.376	0.000	0.000	0.000	0.000
51	B	59	SER	0	0.023	-0.017	18.607	0.740	0.740	0.000	0.000	0.000	0.000
52	B	60	ILE	0	-0.043	-0.037	21.530	-0.207	-0.207	0.000	0.000	0.000	0.000
53	B	61	ASP	-1	-0.833	-0.888	24.754	-10.048	-10.048	0.000	0.000	0.000	0.000
54	B	62	GLN	0	-0.079	-0.050	27.740	-0.335	-0.335	0.000	0.000	0.000	0.000
55	B	63	GLY	0	0.018	0.011	30.181	-0.038	-0.038	0.000	0.000	0.000	0.000
56	B	64	ALA	0	-0.062	-0.023	31.872	0.154	0.154	0.000	0.000	0.000	0.000
57	B	65	GLU	-1	-0.934	-0.970	34.516	-8.500	-8.500	0.000	0.000	0.000	0.000
58	B	66	ASP	-1	-0.933	-0.956	36.823	-7.761	-7.761	0.000	0.000	0.000	0.000
59	B	67	VAL	0	-0.031	-0.018	40.637	0.013	0.013	0.000	0.000	0.000	0.000
60	B	68	VAL	0	-0.027	-0.009	42.939	0.151	0.151	0.000	0.000	0.000	0.000
61	B	69	MET	0	0.003	-0.005	46.456	0.009	0.009	0.000	0.000	0.000	0.000
62	B	70	ALA	0	0.019	0.011	49.553	0.086	0.086	0.000	0.000	0.000	0.000
63	B	71	PHE	0	0.038	0.002	52.037	0.077	0.077	0.000	0.000	0.000	0.000
64	B	72	SER	0	-0.024	-0.011	55.410	0.103	0.103	0.000	0.000	0.000	0.000
65	B	73	ARG	1	0.827	0.902	54.911	5.579	5.579	0.000	0.000	0.000	0.000
66	B	74	SER	0	0.034	0.030	60.178	0.020	0.020	0.000	0.000	0.000	0.000
67	B	75	GLU	-1	-0.929	-0.955	62.480	-4.882	-4.882	0.000	0.000	0.000	0.000
68	B	76	THR	0	-0.076	-0.046	65.122	-0.031	-0.031	0.000	0.000	0.000	0.000
69	B	77	GLU	-1	-0.932	-0.968	67.157	-4.608	-4.608	0.000	0.000	0.000	0.000
70	B	78	ASP	-1	-0.994	-0.979	67.551	-4.705	-4.705	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:9:LYS)