FMO DATABASE

FMODB ID: MV2QZ

Calculation Name: 5FVL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5FVL

Chain ID: A

ChEMBL ID:

UniProt ID: Q04272

Base Structure: X-ray

Registration Date: 2023-06-26

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	83
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-544384.124645
FMO2-HF: Nuclear repulsion	510951.538696
FMO2-HF: Total energy	-33432.585949
FMO2-MP2: Total energy	-33530.678907

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-0.688	0.812	-0.024	-0.696	-0.78	0.002

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.001

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	2	SER	0	0.061	0.040	3.823	1.672	3.172	-0.024	-0.696	-0.780	0.002
4	A	3	THR	0	-0.010	0.002	6.830	-0.940	-0.940	0.000	0.000	0.000	0.000
5	A	4	GLY	0	0.014	0.015	10.488	0.048	0.048	0.000	0.000	0.000	0.000
6	A	5	ASP	-1	-0.863	-0.943	9.473	0.055	0.055	0.000	0.000	0.000	0.000
7	A	6	PHE	0	-0.025	-0.022	11.488	-0.192	-0.192	0.000	0.000	0.000	0.000
8	A	7	LEU	0	0.032	0.015	13.077	-0.136	-0.136	0.000	0.000	0.000	0.000
9	A	8	THR	0	0.031	0.014	9.008	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	9	LYS	1	0.868	0.931	7.523	0.300	0.300	0.000	0.000	0.000	0.000
11	A	10	GLY	0	0.018	0.005	9.460	-0.222	-0.222	0.000	0.000	0.000	0.000
12	A	11	ILE	0	-0.033	-0.024	12.543	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.917	-0.956	6.375	-2.657	-2.657	0.000	0.000	0.000	0.000
14	A	13	LEU	0	-0.058	-0.025	8.344	-0.133	-0.133	0.000	0.000	0.000	0.000
15	A	14	VAL	0	0.031	0.015	10.609	0.087	0.087	0.000	0.000	0.000	0.000
16	A	15	GLN	0	-0.015	-0.012	12.278	-0.027	-0.027	0.000	0.000	0.000	0.000
17	A	16	LYS	1	0.963	0.981	6.033	3.979	3.979	0.000	0.000	0.000	0.000
18	A	17	ALA	0	0.017	0.006	12.307	0.075	0.075	0.000	0.000	0.000	0.000
19	A	18	ILE	0	0.011	0.015	15.195	0.101	0.101	0.000	0.000	0.000	0.000
20	A	19	ASP	-1	-0.897	-0.929	14.898	-0.829	-0.829	0.000	0.000	0.000	0.000
21	A	20	LEU	0	-0.052	-0.027	12.798	0.058	0.058	0.000	0.000	0.000	0.000
22	A	21	ASP	-1	-0.763	-0.848	17.079	-0.526	-0.526	0.000	0.000	0.000	0.000
23	A	22	THR	0	-0.045	-0.029	20.070	0.086	0.086	0.000	0.000	0.000	0.000
24	A	23	ALA	0	-0.039	-0.003	19.250	0.057	0.057	0.000	0.000	0.000	0.000
25	A	24	THR	0	-0.097	-0.043	21.322	0.039	0.039	0.000	0.000	0.000	0.000
26	A	25	GLN	0	-0.023	-0.011	18.104	0.003	0.003	0.000	0.000	0.000	0.000
27	A	26	TYR	0	0.037	-0.011	18.696	-0.073	-0.073	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.862	-0.918	18.502	-0.757	-0.757	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.876	-0.958	14.337	-1.026	-1.026	0.000	0.000	0.000	0.000
30	A	29	ALA	0	-0.028	-0.015	14.997	-0.132	-0.132	0.000	0.000	0.000	0.000
31	A	30	TYR	0	0.010	0.002	16.699	-0.032	-0.032	0.000	0.000	0.000	0.000
32	A	31	THR	0	0.001	0.008	12.874	0.008	0.008	0.000	0.000	0.000	0.000
33	A	32	ALA	0	-0.049	-0.017	12.608	-0.089	-0.089	0.000	0.000	0.000	0.000
34	A	33	TYR	0	-0.018	-0.038	13.538	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	34	TYR	0	0.019	0.001	16.511	0.068	0.068	0.000	0.000	0.000	0.000
36	A	35	ASN	0	0.005	0.020	11.527	0.153	0.153	0.000	0.000	0.000	0.000
37	A	36	GLY	0	-0.012	-0.015	12.843	0.010	0.010	0.000	0.000	0.000	0.000
38	A	37	LEU	0	-0.015	-0.024	13.740	0.112	0.112	0.000	0.000	0.000	0.000
39	A	38	ASP	-1	-0.863	-0.919	15.323	-0.620	-0.620	0.000	0.000	0.000	0.000
40	A	39	TYR	0	-0.046	-0.031	10.083	0.241	0.241	0.000	0.000	0.000	0.000
41	A	40	LEU	0	0.015	-0.004	14.629	0.139	0.139	0.000	0.000	0.000	0.000
42	A	41	MET	0	0.011	0.022	17.118	0.107	0.107	0.000	0.000	0.000	0.000
43	A	42	LEU	0	-0.047	-0.018	15.306	0.091	0.091	0.000	0.000	0.000	0.000
44	A	43	ALA	0	-0.033	-0.030	16.641	0.078	0.078	0.000	0.000	0.000	0.000
45	A	44	LEU	0	-0.015	-0.019	18.420	0.068	0.068	0.000	0.000	0.000	0.000
46	A	45	LYS	1	0.850	0.950	21.602	0.166	0.166	0.000	0.000	0.000	0.000
47	A	46	TYR	0	-0.022	-0.018	19.808	0.052	0.052	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.833	-0.897	21.601	-0.107	-0.107	0.000	0.000	0.000	0.000
49	A	48	LYS	1	0.921	0.941	23.227	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	49	ASN	0	-0.016	0.004	25.274	0.001	0.001	0.000	0.000	0.000	0.000
51	A	50	PRO	0	0.032	0.007	26.815	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	51	LYS	1	1.018	1.011	28.265	0.124	0.124	0.000	0.000	0.000	0.000
53	A	52	SER	0	0.017	-0.001	23.157	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	53	LYS	1	0.971	0.989	24.153	0.101	0.101	0.000	0.000	0.000	0.000
55	A	54	ASP	-1	-0.900	-0.952	25.484	-0.190	-0.190	0.000	0.000	0.000	0.000
56	A	55	LEU	0	-0.048	-0.026	24.521	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	56	ILE	0	0.014	0.005	19.982	-0.027	-0.027	0.000	0.000	0.000	0.000
58	A	57	ARG	1	0.950	0.984	22.409	0.174	0.174	0.000	0.000	0.000	0.000
59	A	58	ALA	0	-0.008	-0.005	24.863	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	59	LYS	1	0.957	0.978	21.075	0.365	0.365	0.000	0.000	0.000	0.000
61	A	60	PHE	0	-0.013	0.002	20.141	-0.029	-0.029	0.000	0.000	0.000	0.000
62	A	61	THR	0	-0.018	-0.011	22.164	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	62	GLU	-1	-0.959	-0.969	23.794	-0.407	-0.407	0.000	0.000	0.000	0.000
64	A	63	TYR	0	0.030	-0.006	18.581	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	64	LEU	0	0.007	0.010	21.766	-0.026	-0.026	0.000	0.000	0.000	0.000
66	A	65	ASN	0	-0.001	-0.004	23.589	0.009	0.009	0.000	0.000	0.000	0.000
67	A	66	ARG	1	0.786	0.883	22.386	0.520	0.520	0.000	0.000	0.000	0.000
68	A	67	ALA	0	0.031	-0.001	21.057	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	68	GLU	-1	-0.947	-0.968	22.725	-0.339	-0.339	0.000	0.000	0.000	0.000
70	A	69	GLN	0	-0.030	-0.033	26.301	0.000	0.000	0.000	0.000	0.000	0.000
71	A	70	LEU	0	-0.012	0.001	20.927	0.012	0.012	0.000	0.000	0.000	0.000
72	A	71	LYS	1	0.888	0.966	23.199	0.503	0.503	0.000	0.000	0.000	0.000
73	A	72	LYS	1	0.919	0.948	25.292	0.334	0.334	0.000	0.000	0.000	0.000
74	A	73	HIS	0	-0.001	0.002	25.492	0.035	0.035	0.000	0.000	0.000	0.000
75	A	74	LEU	0	0.009	-0.004	21.704	0.012	0.012	0.000	0.000	0.000	0.000
76	A	75	GLU	-1	-0.852	-0.930	26.067	-0.429	-0.429	0.000	0.000	0.000	0.000
77	A	76	SER	0	-0.062	-0.021	28.439	0.031	0.031	0.000	0.000	0.000	0.000
78	A	77	GLU	-1	-0.973	-0.996	28.234	-0.329	-0.329	0.000	0.000	0.000	0.000
79	A	78	GLU	-1	-0.914	-0.947	26.951	-0.417	-0.417	0.000	0.000	0.000	0.000
80	A	79	ALA	0	-0.068	-0.036	29.696	0.021	0.021	0.000	0.000	0.000	0.000
81	A	80	ASN	0	-0.063	-0.037	33.125	0.033	0.033	0.000	0.000	0.000	0.000
82	A	81	ALA	0	-0.025	0.011	31.106	0.014	0.014	0.000	0.000	0.000	0.000
83	A	82	ALA	0	-0.093	-0.037	33.153	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)