FMO DATABASE

FMODB ID: 82L6Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-342663.151424
FMO2-HF: Nuclear repulsion	314224.138727
FMO2-HF: Total energy	-28439.012697
FMO2-MP2: Total energy	-28519.532037

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.
-153.62	-150.567	28.931	-15.108	-16.876	-0.17

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 : 0.864 / q_NPA : 0.929

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	0.035	-0.012	3.608	-7.266	-4.240	-0.004	-1.702	-1.321	0.004
4	B	12	GLU	-1	-0.910	-0.937	6.342	-30.167	-30.167	0.000	0.000	0.000	0.000
5	B	13	GLU	-1	-0.750	-0.862	1.742	-120.785	-119.574	17.450	-9.580	-9.081	-0.124
6	B	14	MET	0	-0.053	-0.015	3.133	-8.607	-7.381	1.247	-0.486	-1.986	-0.004
7	B	15	TYR	0	0.027	0.015	4.435	3.986	4.070	-0.001	-0.010	-0.073	0.000
8	B	16	ILE	0	0.011	0.014	6.661	2.344	2.344	0.000	0.000	0.000	0.000
9	B	17	GLN	0	0.023	0.001	1.921	-22.617	-25.111	10.239	-3.330	-4.415	-0.046
10	B	18	GLN	0	-0.004	0.002	6.505	1.791	1.791	0.000	0.000	0.000	0.000
11	B	19	LYS	1	0.887	0.943	8.918	21.775	21.775	0.000	0.000	0.000	0.000
12	B	20	VAL	0	0.002	0.000	9.090	2.100	2.100	0.000	0.000	0.000	0.000
13	B	21	ARG	1	0.917	0.955	7.159	33.716	33.716	0.000	0.000	0.000	0.000
14	B	22	VAL	0	0.001	-0.001	11.996	1.905	1.905	0.000	0.000	0.000	0.000
15	B	23	LEU	0	-0.010	0.001	14.429	1.381	1.381	0.000	0.000	0.000	0.000
16	B	24	LEU	0	-0.005	-0.003	12.636	1.232	1.232	0.000	0.000	0.000	0.000
17	B	25	MET	0	-0.047	0.004	16.034	0.988	0.988	0.000	0.000	0.000	0.000
18	B	26	LEU	0	0.004	-0.003	17.923	0.877	0.877	0.000	0.000	0.000	0.000
19	B	27	ARG	1	0.846	0.876	18.662	16.007	16.007	0.000	0.000	0.000	0.000
20	B	28	LYS	1	0.865	0.941	19.764	15.529	15.529	0.000	0.000	0.000	0.000
21	B	29	MET	0	-0.063	-0.012	20.646	0.533	0.533	0.000	0.000	0.000	0.000
22	B	30	GLY	0	0.026	0.020	24.093	0.473	0.473	0.000	0.000	0.000	0.000
23	B	31	SER	0	-0.051	-0.011	23.766	0.516	0.516	0.000	0.000	0.000	0.000
24	B	32	ASN	0	-0.019	-0.021	23.712	-0.570	-0.570	0.000	0.000	0.000	0.000
25	B	33	LEU	0	-0.001	0.008	18.611	-0.369	-0.369	0.000	0.000	0.000	0.000
26	B	34	THR	0	0.003	-0.025	21.441	0.537	0.537	0.000	0.000	0.000	0.000
27	B	35	ALA	0	0.053	0.018	21.983	-0.518	-0.518	0.000	0.000	0.000	0.000
28	B	36	SER	0	0.036	0.004	20.589	-0.136	-0.136	0.000	0.000	0.000	0.000
29	B	37	GLU	-1	-0.811	-0.875	17.661	-17.222	-17.222	0.000	0.000	0.000	0.000
30	B	38	GLU	-1	-0.714	-0.825	17.374	-15.966	-15.966	0.000	0.000	0.000	0.000
31	B	39	GLU	-1	-0.893	-0.922	18.622	-15.138	-15.138	0.000	0.000	0.000	0.000
32	B	40	PHE	0	-0.016	0.004	10.754	-0.824	-0.824	0.000	0.000	0.000	0.000
33	B	41	LEU	0	-0.007	-0.018	13.294	-1.640	-1.640	0.000	0.000	0.000	0.000
34	B	42	ARG	1	0.822	0.899	14.422	14.425	14.425	0.000	0.000	0.000	0.000
35	B	43	THR	0	-0.026	-0.018	13.084	-0.213	-0.213	0.000	0.000	0.000	0.000
36	B	44	TYR	0	0.011	-0.001	9.122	-1.223	-1.223	0.000	0.000	0.000	0.000
37	B	45	ALA	0	0.066	0.038	10.460	-1.848	-1.848	0.000	0.000	0.000	0.000
38	B	46	GLY	0	0.012	0.014	10.197	0.537	0.537	0.000	0.000	0.000	0.000
39	B	47	VAL	0	-0.001	-0.005	5.640	-1.272	-1.272	0.000	0.000	0.000	0.000
40	B	48	VAL	0	-0.002	0.000	7.931	0.101	0.101	0.000	0.000	0.000	0.000
41	B	49	ASN	0	-0.008	-0.019	11.384	1.558	1.558	0.000	0.000	0.000	0.000
42	B	50	SER	0	-0.040	-0.002	7.395	-0.739	-0.739	0.000	0.000	0.000	0.000
43	B	51	GLN	0	-0.065	-0.062	7.550	1.348	1.348	0.000	0.000	0.000	0.000
44	B	52	LEU	0	-0.004	0.005	10.610	1.357	1.357	0.000	0.000	0.000	0.000
45	B	53	SER	0	-0.052	-0.021	12.501	1.866	1.866	0.000	0.000	0.000	0.000
46	B	54	GLN	0	-0.019	0.004	8.174	-0.788	-0.788	0.000	0.000	0.000	0.000
47	B	55	LEU	0	0.042	0.017	13.346	1.136	1.136	0.000	0.000	0.000	0.000
48	B	56	PRO	0	-0.044	0.004	13.150	-0.378	-0.378	0.000	0.000	0.000	0.000
49	B	57	PRO	0	0.049	0.016	15.244	0.734	0.734	0.000	0.000	0.000	0.000
50	B	58	HIS	0	-0.058	-0.053	16.818	-0.373	-0.373	0.000	0.000	0.000	0.000
51	B	59	SER	0	0.040	-0.011	18.959	0.757	0.757	0.000	0.000	0.000	0.000
52	B	60	ILE	0	-0.030	-0.031	21.809	-0.298	-0.298	0.000	0.000	0.000	0.000
53	B	61	ASP	-1	-0.815	-0.892	24.989	-9.876	-9.876	0.000	0.000	0.000	0.000
54	B	62	GLN	0	-0.107	-0.055	28.079	-0.370	-0.370	0.000	0.000	0.000	0.000
55	B	63	GLY	0	-0.003	0.001	30.971	0.003	0.003	0.000	0.000	0.000	0.000
56	B	64	ALA	0	-0.062	-0.035	32.345	0.166	0.166	0.000	0.000	0.000	0.000
57	B	65	GLU	-1	-0.894	-0.945	34.924	-8.628	-8.628	0.000	0.000	0.000	0.000
58	B	66	ASP	-1	-0.910	-0.948	37.471	-7.462	-7.462	0.000	0.000	0.000	0.000
59	B	67	VAL	0	-0.056	-0.034	41.292	0.017	0.017	0.000	0.000	0.000	0.000
60	B	68	VAL	0	-0.021	-0.005	43.855	0.143	0.143	0.000	0.000	0.000	0.000
61	B	69	MET	0	0.004	0.001	47.315	0.045	0.045	0.000	0.000	0.000	0.000
62	B	70	ALA	0	0.037	0.020	50.362	0.102	0.102	0.000	0.000	0.000	0.000
63	B	71	PHE	0	0.014	-0.007	52.673	0.083	0.083	0.000	0.000	0.000	0.000
64	B	72	SER	0	-0.017	-0.004	56.032	0.087	0.087	0.000	0.000	0.000	0.000
65	B	73	ARG	1	0.816	0.895	55.519	5.541	5.541	0.000	0.000	0.000	0.000
66	B	74	SER	0	0.024	0.025	61.079	0.007	0.007	0.000	0.000	0.000	0.000
67	B	75	GLU	-1	-0.912	-0.956	63.549	-4.832	-4.832	0.000	0.000	0.000	0.000
68	B	76	THR	0	-0.066	-0.033	66.030	-0.055	-0.055	0.000	0.000	0.000	0.000
69	B	77	GLU	-1	-0.954	-0.984	68.456	-4.573	-4.573	0.000	0.000	0.000	0.000
70	B	78	ASP	-1	-0.987	-0.975	68.852	-4.570	-4.570	0.000	0.000	0.000	0.000

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