FMO DATABASE

FMODB ID: R9838

Calculation Name: 2X7L-M-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2X7L

Chain ID: M

ChEMBL ID:

UniProt ID: P04616

Base Structure: X-ray

Registration Date: 2023-06-22

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	57
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-307633.843666
FMO2-HF: Nuclear repulsion	283785.560959
FMO2-HF: Total energy	-23848.282707
FMO2-MP2: Total energy	-23919.875907

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(M:9:ASP)

Summations of interaction energy for fragment #1(M:9:ASP)

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.
-208.002	-203.722	14.882	-8.335	-10.828	0.104

Interaction energy analysis for fragmet #1(M:9:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.812 / q_NPA : -0.926

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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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	M	11	ASP	-1	-0.840	-0.886	2.079	24.865	27.098	6.641	-3.987	-4.887	0.045
4	M	12	LEU	0	0.055	0.028	1.902	-32.020	-31.666	8.205	-3.694	-4.866	0.057
5	M	13	LEU	0	-0.013	-0.008	3.163	-16.163	-14.912	0.032	-0.544	-0.739	0.002
6	M	14	LYS	1	0.816	0.899	5.412	-54.433	-54.433	0.000	0.000	0.000	0.000
7	M	15	ALA	0	0.032	0.024	6.467	-6.174	-6.174	0.000	0.000	0.000	0.000
8	M	16	VAL	0	0.012	0.000	7.469	-5.003	-5.003	0.000	0.000	0.000	0.000
9	M	17	ARG	1	0.916	0.959	8.977	-30.901	-30.901	0.000	0.000	0.000	0.000
10	M	18	LEU	0	0.016	0.016	11.120	-2.661	-2.661	0.000	0.000	0.000	0.000
11	M	19	ILE	0	0.020	0.006	11.124	-2.368	-2.368	0.000	0.000	0.000	0.000
12	M	20	LYS	1	0.905	0.946	13.649	-19.220	-19.220	0.000	0.000	0.000	0.000
13	M	21	PHE	0	-0.008	-0.009	15.473	-1.454	-1.454	0.000	0.000	0.000	0.000
14	M	22	LEU	0	-0.003	-0.006	15.478	-1.400	-1.400	0.000	0.000	0.000	0.000
15	M	23	TYR	0	-0.033	-0.018	16.806	-1.435	-1.435	0.000	0.000	0.000	0.000
16	M	24	GLN	0	-0.020	0.004	18.439	-0.189	-0.189	0.000	0.000	0.000	0.000
17	M	25	SER	0	-0.011	0.001	20.903	-0.918	-0.918	0.000	0.000	0.000	0.000
18	M	26	ASN	0	-0.047	-0.018	23.092	0.397	0.397	0.000	0.000	0.000	0.000
19	M	27	PRO	0	0.134	0.080	26.004	-0.019	-0.019	0.000	0.000	0.000	0.000
20	M	28	PRO	0	-0.014	-0.024	27.207	-0.272	-0.272	0.000	0.000	0.000	0.000
21	M	29	PRO	0	-0.083	-0.024	30.252	-0.155	-0.155	0.000	0.000	0.000	0.000
22	M	30	ASN	0	0.024	0.015	33.327	0.062	0.062	0.000	0.000	0.000	0.000
23	M	31	PRO	0	0.032	0.031	36.177	0.036	0.036	0.000	0.000	0.000	0.000
24	M	32	GLU	-1	-0.722	-0.865	37.898	7.851	7.851	0.000	0.000	0.000	0.000
25	M	33	GLY	0	-0.042	-0.024	41.387	0.052	0.052	0.000	0.000	0.000	0.000
26	M	34	THR	0	0.053	0.020	43.660	-0.079	-0.079	0.000	0.000	0.000	0.000
27	M	35	ARG	1	0.989	0.988	45.191	-5.933	-5.933	0.000	0.000	0.000	0.000
28	M	36	GLN	0	0.068	0.037	44.715	0.176	0.176	0.000	0.000	0.000	0.000
29	M	37	ALA	0	0.057	0.017	42.304	0.210	0.210	0.000	0.000	0.000	0.000
30	M	38	ARG	1	0.971	0.997	39.779	-7.505	-7.505	0.000	0.000	0.000	0.000
31	M	39	ARG	1	0.945	0.955	39.226	-6.984	-6.984	0.000	0.000	0.000	0.000
32	M	40	ASN	0	0.038	0.025	38.350	0.244	0.244	0.000	0.000	0.000	0.000
33	M	41	ARG	1	0.837	0.901	35.895	-7.946	-7.946	0.000	0.000	0.000	0.000
34	M	42	ARG	1	0.958	0.977	34.305	-8.538	-8.538	0.000	0.000	0.000	0.000
35	M	43	ARG	1	0.858	0.945	33.718	-7.734	-7.734	0.000	0.000	0.000	0.000
36	M	44	ARG	1	1.065	1.029	31.969	-9.310	-9.310	0.000	0.000	0.000	0.000
37	M	45	TRP	0	-0.031	-0.020	26.688	0.083	0.083	0.000	0.000	0.000	0.000
38	M	46	ARG	1	0.948	0.982	28.678	-8.969	-8.969	0.000	0.000	0.000	0.000
39	M	47	GLU	-1	-0.849	-0.934	28.244	10.100	10.100	0.000	0.000	0.000	0.000
40	M	48	ARG	1	0.868	0.930	21.807	-13.252	-13.252	0.000	0.000	0.000	0.000
41	M	49	GLN	0	0.019	0.010	22.854	0.320	0.320	0.000	0.000	0.000	0.000
42	M	50	ARG	1	0.935	0.955	23.418	-9.877	-9.877	0.000	0.000	0.000	0.000
43	M	51	GLN	0	0.024	0.031	22.459	0.455	0.455	0.000	0.000	0.000	0.000
44	M	52	ILE	0	0.020	0.002	18.974	0.498	0.498	0.000	0.000	0.000	0.000
45	M	53	HIS	0	-0.035	0.010	18.687	0.856	0.856	0.000	0.000	0.000	0.000
46	M	54	SER	0	0.003	-0.005	18.462	0.802	0.802	0.000	0.000	0.000	0.000
47	M	55	ILE	0	-0.019	-0.015	15.884	0.604	0.604	0.000	0.000	0.000	0.000
48	M	56	SER	0	-0.006	-0.021	14.331	1.371	1.371	0.000	0.000	0.000	0.000
49	M	57	GLU	-1	-0.885	-0.940	13.561	17.075	17.075	0.000	0.000	0.000	0.000
50	M	58	ARG	1	0.942	0.972	14.370	-15.362	-15.362	0.000	0.000	0.000	0.000
51	M	59	ILE	0	0.019	0.026	9.864	0.775	0.775	0.000	0.000	0.000	0.000
52	M	60	LEU	0	0.015	0.003	8.894	2.529	2.529	0.000	0.000	0.000	0.000
53	M	61	SER	0	-0.055	-0.032	9.600	1.399	1.399	0.000	0.000	0.000	0.000
54	M	62	THR	0	-0.030	-0.029	9.133	0.918	0.918	0.000	0.000	0.000	0.000
55	M	63	TYR	0	-0.061	-0.048	3.960	-2.371	-1.929	0.004	-0.110	-0.336	0.000
56	M	64	LEU	0	-0.060	-0.019	6.708	0.572	0.572	0.000	0.000	0.000	0.000
57	M	65	GLY	0	-0.005	0.006	9.529	-1.607	-1.607	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(M:9:ASP)