FMO DATABASE

FMODB ID: K9LM3

Calculation Name: 3A7P-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3A7P

Chain ID: B

ChEMBL ID:

UniProt ID: Q03818

Base Structure: X-ray

Registration Date: 2023-09-19

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	76
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-336939.053961
FMO2-HF: Nuclear repulsion	307121.077668
FMO2-HF: Total energy	-29817.976293
FMO2-MP2: Total energy	-29907.509498

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:58:VAL)

Summations of interaction energy for fragment #1(B:58:VAL)

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.
-1.05	1.65	-0.012	-1.517	-1.171	0

Interaction energy analysis for fragmet #1(B:58:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.020

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].
3	B	60	HIS	0	0.000	0.001	3.671	-1.688	1.012	-0.012	-1.517	-1.171
4	B	61	ASP	-1	-0.878	-0.944	7.056	0.505	0.505	0.000	0.000	0.000
5	B	62	ASP	-1	-0.865	-0.918	4.950	2.108	2.108	0.000	0.000	0.000
6	B	63	ALA	0	-0.008	-0.007	6.618	-0.352	-0.352	0.000	0.000	0.000
7	B	64	LEU	0	0.026	0.001	8.229	-0.239	-0.239	0.000	0.000	0.000
8	B	65	LEU	0	0.049	0.029	9.840	-0.141	-0.141	0.000	0.000	0.000
9	B	66	ASN	0	-0.008	-0.009	9.124	-0.173	-0.173	0.000	0.000	0.000
10	B	67	THR	0	-0.006	-0.006	11.093	-0.141	-0.141	0.000	0.000	0.000
11	B	68	LEU	0	0.003	0.003	13.728	-0.080	-0.080	0.000	0.000	0.000
12	B	69	ALA	0	-0.018	0.004	13.981	-0.064	-0.064	0.000	0.000	0.000
13	B	70	ILE	0	-0.008	-0.006	13.693	-0.062	-0.062	0.000	0.000	0.000
14	B	71	LEU	0	0.052	0.022	17.053	-0.047	-0.047	0.000	0.000	0.000
15	B	72	GLN	0	-0.016	-0.003	18.832	-0.056	-0.056	0.000	0.000	0.000
16	B	73	LYS	1	0.903	0.951	19.864	-0.254	-0.254	0.000	0.000	0.000
17	B	74	GLU	-1	-0.958	-0.987	20.780	0.185	0.185	0.000	0.000	0.000
18	B	75	LEU	0	0.033	0.017	23.223	-0.019	-0.019	0.000	0.000	0.000
19	B	76	LYS	1	0.995	1.002	22.830	-0.189	-0.189	0.000	0.000	0.000
20	B	77	SER	0	-0.061	-0.028	25.613	-0.018	-0.018	0.000	0.000	0.000
21	B	78	LYS	1	0.990	0.983	25.921	-0.145	-0.145	0.000	0.000	0.000
22	B	79	GLU	-1	-0.890	-0.940	28.860	0.105	0.105	0.000	0.000	0.000
23	B	80	GLN	0	-0.102	-0.068	30.562	-0.010	-0.010	0.000	0.000	0.000
24	B	81	GLU	-1	-0.881	-0.937	31.685	0.080	0.080	0.000	0.000	0.000
25	B	82	ILE	0	0.006	-0.005	33.170	-0.008	-0.008	0.000	0.000	0.000
26	B	83	ARG	1	0.925	0.974	32.144	-0.095	-0.095	0.000	0.000	0.000
27	B	84	ARG	1	0.975	0.990	34.063	-0.091	-0.091	0.000	0.000	0.000
28	B	85	LEU	0	0.022	0.023	36.057	-0.005	-0.005	0.000	0.000	0.000
29	B	86	LYS	1	0.955	0.969	38.654	-0.067	-0.067	0.000	0.000	0.000
30	B	87	GLU	-1	-0.882	-0.934	41.061	0.049	0.049	0.000	0.000	0.000
31	B	88	VAL	0	-0.006	-0.012	40.891	-0.003	-0.003	0.000	0.000	0.000
32	B	89	ILE	0	-0.022	-0.017	42.699	-0.003	-0.003	0.000	0.000	0.000
33	B	90	ALA	0	0.008	0.026	45.498	-0.003	-0.003	0.000	0.000	0.000
34	B	91	LEU	0	0.005	0.000	45.499	-0.003	-0.003	0.000	0.000	0.000
35	B	92	LYS	1	0.940	0.964	45.628	-0.048	-0.048	0.000	0.000	0.000
36	B	93	ASN	0	0.010	0.005	48.983	-0.003	-0.003	0.000	0.000	0.000
37	B	94	LYS	1	1.017	1.023	51.500	-0.038	-0.038	0.000	0.000	0.000
38	B	95	ASN	0	-0.065	-0.037	52.214	-0.002	-0.002	0.000	0.000	0.000
39	B	96	THR	0	-0.044	-0.035	52.778	-0.001	-0.001	0.000	0.000	0.000
40	B	97	GLU	-1	-0.905	-0.934	55.253	0.030	0.030	0.000	0.000	0.000
41	B	98	ARG	1	0.945	0.975	56.777	-0.032	-0.032	0.000	0.000	0.000
42	B	99	LEU	0	-0.001	-0.012	55.726	-0.001	-0.001	0.000	0.000	0.000
43	B	100	ASN	0	-0.015	-0.008	58.810	0.000	0.000	0.000	0.000	0.000
44	B	101	ALA	0	0.033	0.018	61.141	-0.001	-0.001	0.000	0.000	0.000
45	B	102	ALA	0	-0.012	-0.005	62.299	-0.001	-0.001	0.000	0.000	0.000
46	B	103	LEU	0	0.023	0.010	62.361	-0.001	-0.001	0.000	0.000	0.000
47	B	104	ILE	0	0.009	0.010	64.695	-0.001	-0.001	0.000	0.000	0.000
48	B	105	SER	0	0.018	0.009	66.982	-0.001	-0.001	0.000	0.000	0.000
49	B	106	GLY	0	0.007	-0.001	67.600	-0.001	-0.001	0.000	0.000	0.000
50	B	107	THR	0	-0.056	-0.033	67.692	-0.001	-0.001	0.000	0.000	0.000
51	B	108	ILE	0	-0.026	-0.015	70.278	-0.001	-0.001	0.000	0.000	0.000
52	B	109	GLU	-1	-0.918	-0.951	72.285	0.018	0.018	0.000	0.000	0.000
53	B	110	ASN	0	0.009	-0.010	71.128	-0.001	-0.001	0.000	0.000	0.000
54	B	111	ASN	0	-0.050	-0.012	74.395	-0.001	-0.001	0.000	0.000	0.000
55	B	112	VAL	0	0.066	0.028	76.502	-0.001	-0.001	0.000	0.000	0.000
56	B	113	LEU	0	-0.007	-0.011	75.912	-0.001	-0.001	0.000	0.000	0.000
57	B	114	GLN	0	-0.037	-0.027	76.716	0.000	0.000	0.000	0.000	0.000
58	B	115	GLN	0	0.004	0.003	80.220	0.000	0.000	0.000	0.000	0.000
59	B	116	LYS	1	0.999	1.002	81.315	-0.016	-0.016	0.000	0.000	0.000
60	B	117	LEU	0	-0.001	0.013	80.774	0.000	0.000	0.000	0.000	0.000
61	B	118	SER	0	-0.044	-0.020	84.493	-0.001	-0.001	0.000	0.000	0.000
62	B	119	ASP	-1	-0.921	-0.963	86.392	0.013	0.013	0.000	0.000	0.000
63	B	120	LEU	0	0.029	0.008	87.035	0.000	0.000	0.000	0.000	0.000
64	B	121	LYS	1	0.926	0.972	87.790	-0.013	-0.013	0.000	0.000	0.000
65	B	122	LYS	1	0.936	0.966	89.753	-0.012	-0.012	0.000	0.000	0.000
66	B	123	GLU	-1	-0.863	-0.924	92.253	0.011	0.011	0.000	0.000	0.000
67	B	124	HIS	0	0.003	0.002	92.459	0.000	0.000	0.000	0.000	0.000
68	B	125	SER	0	-0.079	-0.044	94.348	0.000	0.000	0.000	0.000	0.000
69	B	126	GLN	0	0.001	-0.010	96.192	0.000	0.000	0.000	0.000	0.000
70	B	127	LEU	0	-0.009	0.005	97.395	0.000	0.000	0.000	0.000	0.000
71	B	128	VAL	0	0.028	0.009	97.105	0.000	0.000	0.000	0.000	0.000
72	B	129	ALA	0	0.000	-0.009	100.021	0.000	0.000	0.000	0.000	0.000
73	B	130	ARG	1	0.898	0.950	102.355	-0.010	-0.010	0.000	0.000	0.000
74	B	131	TRP	0	-0.025	-0.013	101.282	0.000	0.000	0.000	0.000	0.000
75	B	132	LEU	0	-0.031	-0.009	104.851	0.000	0.000	0.000	0.000	0.000
76	B	133	LYS	1	0.917	0.979	106.780	-0.009	-0.009	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:58:VAL)