FMO DATABASE

FMODB ID: 22M6R

Calculation Name: 4B0E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4B0E

Chain ID: A

ChEMBL ID:

UniProt ID: P26949

Base Structure: X-ray

Registration Date: 2023-03-14

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	95
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-712855.480457
FMO2-HF: Nuclear repulsion	675054.305762
FMO2-HF: Total energy	-37801.174694
FMO2-MP2: Total energy	-37913.063977

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(A:28:LEU)

Summations of interaction energy for fragment #1(A:28:LEU)

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.
-4.033	1.125	0.697	-2.414	-3.441	-0.002

Interaction energy analysis for fragmet #1(A:28:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	30	GLY	0	0.039	0.032	3.445	-2.310	-0.340	0.014	-1.036	-0.948	0.002
4	A	31	ASN	0	-0.020	-0.012	5.804	0.304	0.304	0.000	0.000	0.000	0.000
5	A	32	TYR	0	0.002	-0.011	2.561	-0.487	1.250	0.209	-0.763	-1.183	-0.005
6	A	33	PHE	0	0.015	0.017	9.025	0.206	0.206	0.000	0.000	0.000	0.000
7	A	34	VAL	0	-0.022	-0.021	10.660	0.004	0.004	0.000	0.000	0.000	0.000
8	A	35	ASN	0	-0.012	-0.015	13.257	0.075	0.075	0.000	0.000	0.000	0.000
9	A	36	VAL	0	0.038	0.019	15.711	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	37	PHE	0	-0.044	-0.038	17.587	0.053	0.053	0.000	0.000	0.000	0.000
11	A	38	VAL	0	0.083	0.045	19.405	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	39	ASN	0	0.016	0.006	22.155	0.008	0.008	0.000	0.000	0.000	0.000
13	A	40	GLY	0	-0.008	-0.010	22.724	0.015	0.015	0.000	0.000	0.000	0.000
14	A	41	ARG	1	0.908	0.960	23.955	0.125	0.125	0.000	0.000	0.000	0.000
15	A	42	LYS	1	0.927	0.986	20.441	0.263	0.263	0.000	0.000	0.000	0.000
16	A	43	VAL	0	-0.022	-0.016	21.385	0.016	0.016	0.000	0.000	0.000	0.000
17	A	44	ASP	-1	-0.827	-0.930	19.883	-0.374	-0.374	0.000	0.000	0.000	0.000
18	A	45	SER	0	-0.109	-0.101	17.825	0.008	0.008	0.000	0.000	0.000	0.000
19	A	46	GLY	0	0.022	0.058	16.342	0.048	0.048	0.000	0.000	0.000	0.000
20	A	47	ASN	0	-0.013	0.013	13.044	-0.125	-0.125	0.000	0.000	0.000	0.000
21	A	48	ILE	0	-0.027	-0.004	11.432	0.124	0.124	0.000	0.000	0.000	0.000
22	A	49	ASP	-1	-0.927	-0.961	9.817	-1.755	-1.755	0.000	0.000	0.000	0.000
23	A	50	PHE	0	-0.001	-0.007	6.372	0.338	0.338	0.000	0.000	0.000	0.000
24	A	51	ARG	1	0.969	0.985	7.103	0.044	0.044	0.000	0.000	0.000	0.000
25	A	52	LEU	0	-0.033	-0.029	4.716	-0.017	0.102	-0.001	-0.005	-0.113	0.000
26	A	53	GLU	-1	-0.902	-0.944	7.763	-0.360	-0.360	0.000	0.000	0.000	0.000
27	A	54	LYS	1	0.985	0.998	11.307	-0.237	-0.237	0.000	0.000	0.000	0.000
28	A	55	HIS	0	0.050	0.024	13.514	0.004	0.004	0.000	0.000	0.000	0.000
29	A	56	ASN	0	-0.033	-0.028	15.970	0.045	0.045	0.000	0.000	0.000	0.000
30	A	57	GLY	0	-0.018	-0.014	17.021	0.020	0.020	0.000	0.000	0.000	0.000
31	A	58	LYS	1	0.938	0.969	13.418	-0.194	-0.194	0.000	0.000	0.000	0.000
32	A	59	GLU	-1	-0.887	-0.939	8.523	0.209	0.209	0.000	0.000	0.000	0.000
33	A	60	LEU	0	-0.044	-0.019	7.835	0.149	0.149	0.000	0.000	0.000	0.000
34	A	61	LEU	0	-0.004	0.004	2.331	-0.852	0.032	0.458	-0.469	-0.873	0.002
35	A	62	TRP	0	0.055	0.017	6.624	0.145	0.145	0.000	0.000	0.000	0.000
36	A	63	PRO	0	-0.011	0.007	9.896	-0.201	-0.201	0.000	0.000	0.000	0.000
37	A	64	CYS	0	-0.086	-0.048	11.572	0.093	0.093	0.000	0.000	0.000	0.000
38	A	65	LEU	0	-0.028	-0.013	14.132	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	66	SER	0	0.096	0.047	17.166	0.054	0.054	0.000	0.000	0.000	0.000
40	A	67	SER	0	0.073	0.031	20.559	0.002	0.002	0.000	0.000	0.000	0.000
41	A	68	LEU	0	0.001	0.020	23.823	0.017	0.017	0.000	0.000	0.000	0.000
42	A	69	GLN	0	0.010	0.004	16.887	0.019	0.019	0.000	0.000	0.000	0.000
43	A	70	LEU	0	0.051	0.019	19.767	0.007	0.007	0.000	0.000	0.000	0.000
44	A	71	THR	0	0.025	0.011	22.576	0.025	0.025	0.000	0.000	0.000	0.000
45	A	72	LYS	1	0.851	0.929	21.949	0.360	0.360	0.000	0.000	0.000	0.000
46	A	73	TYR	0	-0.057	-0.043	17.277	0.011	0.011	0.000	0.000	0.000	0.000
47	A	74	GLY	0	-0.013	-0.008	23.520	0.013	0.013	0.000	0.000	0.000	0.000
48	A	75	ILE	0	-0.021	-0.005	22.255	0.017	0.017	0.000	0.000	0.000	0.000
49	A	76	ASP	-1	-0.870	-0.968	26.295	-0.138	-0.138	0.000	0.000	0.000	0.000
50	A	77	ILE	0	0.004	-0.019	25.467	0.004	0.004	0.000	0.000	0.000	0.000
51	A	78	ASP	-1	-0.872	-0.922	27.928	-0.135	-0.135	0.000	0.000	0.000	0.000
52	A	79	LYS	1	0.811	0.919	30.822	0.112	0.112	0.000	0.000	0.000	0.000
53	A	80	TYR	0	-0.023	-0.019	27.111	0.013	0.013	0.000	0.000	0.000	0.000
54	A	81	PRO	0	0.046	0.013	27.712	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	82	ASP	-1	-0.888	-0.945	26.711	-0.113	-0.113	0.000	0.000	0.000	0.000
56	A	83	LEU	0	-0.055	-0.009	22.277	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	84	ILE	0	0.017	0.007	23.266	-0.023	-0.023	0.000	0.000	0.000	0.000
58	A	85	LYS	1	0.930	0.958	25.480	0.105	0.105	0.000	0.000	0.000	0.000
59	A	86	SER	0	-0.006	0.004	24.141	0.010	0.010	0.000	0.000	0.000	0.000
60	A	87	GLY	0	0.004	0.007	21.670	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	88	THR	0	-0.033	-0.007	20.714	0.002	0.002	0.000	0.000	0.000	0.000
62	A	89	GLU	-1	-0.912	-0.969	22.341	-0.218	-0.218	0.000	0.000	0.000	0.000
63	A	90	GLN	0	-0.017	-0.017	20.021	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	92	VAL	0	-0.015	0.005	18.589	0.034	0.034	0.000	0.000	0.000	0.000
65	A	93	ASP	-1	-0.846	-0.942	18.510	-0.217	-0.217	0.000	0.000	0.000	0.000
66	A	94	LEU	0	-0.033	-0.037	15.579	0.023	0.023	0.000	0.000	0.000	0.000
67	A	95	LEU	0	-0.027	-0.006	17.447	0.020	0.020	0.000	0.000	0.000	0.000
68	A	96	ALA	0	0.002	0.021	20.539	0.023	0.023	0.000	0.000	0.000	0.000
69	A	97	ILE	0	-0.050	-0.014	22.156	0.014	0.014	0.000	0.000	0.000	0.000
70	A	98	PRO	0	-0.002	0.016	23.745	0.004	0.004	0.000	0.000	0.000	0.000
71	A	99	HIS	0	-0.044	-0.033	25.121	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	100	SER	0	-0.034	-0.035	21.567	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	101	ASP	-1	-0.919	-0.943	18.370	-0.057	-0.057	0.000	0.000	0.000	0.000
74	A	102	VAL	0	-0.013	-0.014	13.291	-0.031	-0.031	0.000	0.000	0.000	0.000
75	A	103	GLN	0	-0.001	-0.013	12.438	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	104	PHE	0	0.027	0.016	5.625	0.074	0.074	0.000	0.000	0.000	0.000
77	A	105	TYR	0	-0.029	-0.024	9.689	0.101	0.101	0.000	0.000	0.000	0.000
78	A	106	PHE	0	0.033	0.013	3.399	0.073	0.521	0.017	-0.141	-0.324	-0.001
79	A	107	ASN	0	0.028	-0.005	8.245	-0.037	-0.037	0.000	0.000	0.000	0.000
80	A	108	GLN	0	-0.055	-0.017	10.543	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	109	GLN	0	-0.033	-0.001	10.074	0.098	0.098	0.000	0.000	0.000	0.000
82	A	110	LYS	1	0.938	0.985	11.604	0.224	0.224	0.000	0.000	0.000	0.000
83	A	111	LEU	0	0.023	0.028	11.789	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	112	SER	0	-0.043	-0.035	13.732	0.055	0.055	0.000	0.000	0.000	0.000
85	A	113	LEU	0	-0.006	0.008	16.137	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	114	ILE	0	0.010	0.003	18.738	0.015	0.015	0.000	0.000	0.000	0.000
87	A	115	VAL	0	0.035	0.021	21.688	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	116	PRO	0	0.058	0.038	24.378	0.008	0.008	0.000	0.000	0.000	0.000
89	A	117	PRO	0	0.008	-0.009	27.932	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	118	GLN	0	0.043	0.011	30.542	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	119	ALA	0	-0.040	-0.010	26.808	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	120	LEU	0	-0.027	0.000	26.577	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	121	LEU	0	-0.010	0.002	29.095	0.010	0.010	0.000	0.000	0.000	0.000
94	A	122	PRO	0	-0.003	-0.009	31.561	0.002	0.002	0.000	0.000	0.000	0.000
95	A	123	ARG	1	0.885	0.967	27.656	0.188	0.188	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:LEU)