FMO DATABASE

FMODB ID: 22VVR

Calculation Name: 3ZIE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZIE

Chain ID: A

ChEMBL ID:

UniProt ID: O29476

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	OptHSide
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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-546636.713007
FMO2-HF: Nuclear repulsion	514366.293159
FMO2-HF: Total energy	-32270.419849
FMO2-MP2: Total energy	-32366.346427

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:37:VAL)

Summations of interaction energy for fragment #1(A:37: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.
-13.401	-3.678	3.88	-5.34	-8.263	-0.027

Interaction energy analysis for fragmet #1(A:37:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : 0.008

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	39	ILE	0	-0.006	-0.011	3.238	-2.523	1.439	0.085	-1.943	-2.103	0.009
4	A	40	ARG	1	0.791	0.867	5.219	0.835	0.834	-0.001	-0.001	0.004	0.000
5	A	41	VAL	0	0.012	0.005	8.643	0.110	0.110	0.000	0.000	0.000	0.000
6	A	42	ALA	0	-0.049	-0.019	11.878	-0.007	-0.007	0.000	0.000	0.000	0.000
7	A	43	GLU	-1	-0.875	-0.942	14.528	-0.321	-0.321	0.000	0.000	0.000	0.000
8	A	44	VAL	0	-0.047	-0.029	16.963	0.010	0.010	0.000	0.000	0.000	0.000
9	A	45	THR	0	-0.041	-0.022	19.499	0.025	0.025	0.000	0.000	0.000	0.000
10	A	46	GLY	0	0.022	-0.001	22.230	0.021	0.021	0.000	0.000	0.000	0.000
11	A	47	LEU	0	-0.016	-0.025	22.073	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	48	ASN	0	-0.044	-0.015	21.513	0.006	0.006	0.000	0.000	0.000	0.000
13	A	49	GLU	-1	-0.754	-0.875	17.167	-0.239	-0.239	0.000	0.000	0.000	0.000
14	A	50	VAL	0	-0.001	-0.008	16.340	-0.037	-0.037	0.000	0.000	0.000	0.000
15	A	51	PRO	0	-0.026	-0.021	15.830	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	52	GLU	-1	-0.775	-0.864	13.290	-0.506	-0.506	0.000	0.000	0.000	0.000
17	A	53	ILE	0	0.018	0.018	11.560	-0.074	-0.074	0.000	0.000	0.000	0.000
18	A	54	LYS	1	0.930	0.962	10.856	0.059	0.059	0.000	0.000	0.000	0.000
19	A	55	ARG	1	0.880	0.937	11.490	0.319	0.319	0.000	0.000	0.000	0.000
20	A	56	GLU	-1	-0.707	-0.808	7.126	-1.509	-1.509	0.000	0.000	0.000	0.000
21	A	57	ILE	0	-0.029	-0.012	6.784	-0.160	-0.160	0.000	0.000	0.000	0.000
22	A	58	TYR	0	-0.074	-0.057	7.576	0.073	0.073	0.000	0.000	0.000	0.000
23	A	59	ASP	-1	-0.909	-0.938	6.588	-0.203	-0.203	0.000	0.000	0.000	0.000
24	A	60	GLY	0	-0.064	-0.025	3.967	0.266	0.454	0.000	-0.041	-0.147	0.000
25	A	61	ASN	0	0.001	-0.006	2.371	-8.840	-4.798	3.316	-3.204	-4.154	-0.037
26	A	62	ILE	0	-0.046	-0.028	2.999	0.301	1.027	0.217	0.048	-0.992	0.001
27	A	63	VAL	0	0.009	0.004	4.945	-0.241	-0.239	-0.001	-0.002	0.001	0.000
28	A	64	VAL	0	-0.036	-0.020	8.576	0.151	0.151	0.000	0.000	0.000	0.000
29	A	65	ALA	0	0.003	-0.010	11.151	-0.034	-0.034	0.000	0.000	0.000	0.000
30	A	66	ASP	-1	-0.775	-0.871	14.535	-0.205	-0.205	0.000	0.000	0.000	0.000
31	A	67	ILE	0	-0.018	-0.033	17.681	0.003	0.003	0.000	0.000	0.000	0.000
32	A	68	ALA	0	0.043	0.021	20.508	0.023	0.023	0.000	0.000	0.000	0.000
33	A	69	PHE	0	-0.069	-0.034	20.451	0.025	0.025	0.000	0.000	0.000	0.000
34	A	70	ILE	0	0.017	0.014	21.759	0.014	0.014	0.000	0.000	0.000	0.000
35	A	71	LYS	1	0.783	0.912	23.908	0.112	0.112	0.000	0.000	0.000	0.000
36	A	72	HIS	0	-0.048	-0.040	25.953	0.016	0.016	0.000	0.000	0.000	0.000
37	A	73	ASP	-1	-0.861	-0.898	28.395	-0.085	-0.085	0.000	0.000	0.000	0.000
38	A	74	LYS	1	0.981	0.962	28.224	0.062	0.062	0.000	0.000	0.000	0.000
39	A	75	LEU	0	0.035	0.039	28.191	0.002	0.002	0.000	0.000	0.000	0.000
40	A	76	THR	0	-0.034	-0.048	25.081	0.001	0.001	0.000	0.000	0.000	0.000
41	A	77	LEU	0	0.003	0.015	22.549	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	78	ASP	-1	-0.893	-0.951	23.321	-0.068	-0.068	0.000	0.000	0.000	0.000
43	A	79	ARG	1	0.852	0.926	24.311	0.086	0.086	0.000	0.000	0.000	0.000
44	A	80	VAL	0	0.062	0.028	19.165	0.001	0.001	0.000	0.000	0.000	0.000
45	A	81	LEU	0	-0.007	-0.010	19.018	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	82	LYS	1	0.866	0.943	19.910	0.072	0.072	0.000	0.000	0.000	0.000
47	A	83	ASP	-1	-0.905	-0.947	19.303	-0.081	-0.081	0.000	0.000	0.000	0.000
48	A	84	LEU	0	-0.015	-0.023	14.389	0.003	0.003	0.000	0.000	0.000	0.000
49	A	85	ARG	1	0.963	0.973	15.493	0.057	0.057	0.000	0.000	0.000	0.000
50	A	86	GLN	0	-0.026	-0.006	17.665	0.013	0.013	0.000	0.000	0.000	0.000
51	A	87	LEU	0	-0.009	0.003	11.942	0.015	0.015	0.000	0.000	0.000	0.000
52	A	88	ALA	0	0.013	-0.002	13.008	0.023	0.023	0.000	0.000	0.000	0.000
53	A	89	GLU	-1	-0.952	-0.981	14.070	0.073	0.073	0.000	0.000	0.000	0.000
54	A	90	ASP	-1	-0.931	-0.945	15.867	0.046	0.046	0.000	0.000	0.000	0.000
55	A	91	VAL	0	-0.076	-0.041	10.597	0.031	0.031	0.000	0.000	0.000	0.000
56	A	92	LYS	1	0.925	0.969	12.022	-0.124	-0.124	0.000	0.000	0.000	0.000
57	A	93	GLY	0	0.021	0.035	10.529	0.067	0.067	0.000	0.000	0.000	0.000
58	A	94	ASP	-1	-0.815	-0.871	10.578	0.079	0.079	0.000	0.000	0.000	0.000
59	A	95	ILE	0	0.007	-0.008	11.613	-0.050	-0.050	0.000	0.000	0.000	0.000
60	A	96	VAL	0	-0.075	-0.031	13.619	0.029	0.029	0.000	0.000	0.000	0.000
61	A	97	GLY	0	0.023	0.017	15.389	-0.030	-0.030	0.000	0.000	0.000	0.000
62	A	98	LEU	0	-0.044	-0.028	14.033	0.022	0.022	0.000	0.000	0.000	0.000
63	A	99	GLY	0	-0.050	-0.042	17.324	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	100	GLU	-1	-0.831	-0.917	20.944	-0.087	-0.087	0.000	0.000	0.000	0.000
65	A	101	ASP	-1	-0.860	-0.936	20.637	-0.148	-0.148	0.000	0.000	0.000	0.000
66	A	102	TYR	0	0.000	0.003	15.444	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	103	VAL	0	-0.060	-0.012	14.457	0.038	0.038	0.000	0.000	0.000	0.000
68	A	104	ILE	0	-0.002	0.012	9.685	-0.052	-0.052	0.000	0.000	0.000	0.000
69	A	105	MET	0	-0.012	-0.001	10.198	0.065	0.065	0.000	0.000	0.000	0.000
70	A	106	THR	0	-0.026	-0.043	6.791	-0.140	-0.140	0.000	0.000	0.000	0.000
71	A	107	PRO	0	0.053	0.041	3.810	-0.055	0.109	0.000	-0.027	-0.138	0.000
72	A	108	THR	0	-0.012	-0.034	7.104	0.125	0.125	0.000	0.000	0.000	0.000
73	A	109	GLY	0	-0.041	-0.013	7.000	0.175	0.175	0.000	0.000	0.000	0.000
74	A	110	ILE	0	-0.014	-0.001	2.885	-0.637	0.003	0.264	-0.170	-0.734	0.000
75	A	111	LYS	1	0.943	0.985	7.218	-0.420	-0.420	0.000	0.000	0.000	0.000
76	A	112	VAL	0	0.029	0.017	9.372	0.013	0.013	0.000	0.000	0.000	0.000
77	A	113	ASP	-1	-0.866	-0.920	11.780	0.107	0.107	0.000	0.000	0.000	0.000
78	A	114	ARG	1	0.788	0.838	14.549	-0.078	-0.078	0.000	0.000	0.000	0.000
79	A	115	ASN	0	-0.104	-0.040	17.490	-0.028	-0.028	0.000	0.000	0.000	0.000
80	A	116	LYS	1	0.957	0.971	18.219	0.036	0.036	0.000	0.000	0.000	0.000
81	A	117	ILE	0	0.051	0.035	16.406	0.008	0.008	0.000	0.000	0.000	0.000
82	A	118	ARG	1	0.939	0.962	20.196	0.013	0.013	0.000	0.000	0.000	0.000
83	A	119	SER	0	0.030	0.023	23.773	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:VAL)