FMO DATABASE

FMODB ID: YZVZ2

Calculation Name: 1AN4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AN4

Chain ID: A

ChEMBL ID:

UniProt ID: P22415

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	65
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-317502.993979
FMO2-HF: Nuclear repulsion	290555.540249
FMO2-HF: Total energy	-26947.45373
FMO2-MP2: Total energy	-27025.554121

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:196:MET)

Summations of interaction energy for fragment #1(A:196:MET)

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.
2.709	5.723	-0.014	-1.566	-1.434	0.005

Interaction energy analysis for fragmet #1(A:196:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.022

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	198	GLU	-1	-0.900	-0.955	3.890	-2.603	0.411	-0.014	-1.566	-1.434	0.005
4	A	199	LYS	1	0.892	0.946	5.618	1.784	1.784	0.000	0.000	0.000	0.000
5	A	200	ARG	1	1.048	1.037	9.083	1.832	1.832	0.000	0.000	0.000	0.000
6	A	201	ARG	1	0.887	0.936	11.406	0.838	0.838	0.000	0.000	0.000	0.000
7	A	202	ALA	0	0.061	0.016	13.927	0.078	0.078	0.000	0.000	0.000	0.000
8	A	203	GLN	0	-0.021	0.008	15.422	0.059	0.059	0.000	0.000	0.000	0.000
9	A	204	HIS	0	-0.009	-0.029	15.898	0.007	0.007	0.000	0.000	0.000	0.000
10	A	205	ASN	0	0.031	0.003	17.698	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	206	GLU	-1	-0.792	-0.872	16.991	-0.431	-0.431	0.000	0.000	0.000	0.000
12	A	207	VAL	0	-0.041	-0.009	19.752	0.035	0.035	0.000	0.000	0.000	0.000
13	A	208	GLU	-1	-0.710	-0.818	22.451	-0.186	-0.186	0.000	0.000	0.000	0.000
14	A	209	ARG	1	0.863	0.919	23.127	0.214	0.214	0.000	0.000	0.000	0.000
15	A	210	ARG	1	0.892	0.918	20.048	0.387	0.387	0.000	0.000	0.000	0.000
16	A	211	ARG	1	0.811	0.885	26.045	0.207	0.207	0.000	0.000	0.000	0.000
17	A	212	ARG	1	0.902	0.932	27.324	0.202	0.202	0.000	0.000	0.000	0.000
18	A	213	ASP	-1	-0.752	-0.869	27.820	-0.143	-0.143	0.000	0.000	0.000	0.000
19	A	214	LYS	1	0.896	0.946	29.541	0.200	0.200	0.000	0.000	0.000	0.000
20	A	215	ILE	0	-0.023	-0.007	32.160	0.008	0.008	0.000	0.000	0.000	0.000
21	A	216	ASN	0	-0.029	-0.018	31.763	0.015	0.015	0.000	0.000	0.000	0.000
22	A	217	ASN	0	0.014	0.003	33.572	0.012	0.012	0.000	0.000	0.000	0.000
23	A	218	TRP	0	0.041	0.029	35.507	0.006	0.006	0.000	0.000	0.000	0.000
24	A	219	ILE	0	-0.009	-0.007	37.129	0.006	0.006	0.000	0.000	0.000	0.000
25	A	220	VAL	0	0.005	0.003	37.486	0.006	0.006	0.000	0.000	0.000	0.000
26	A	221	GLN	0	-0.021	-0.006	39.038	0.007	0.007	0.000	0.000	0.000	0.000
27	A	222	LEU	0	0.026	0.004	42.630	0.004	0.004	0.000	0.000	0.000	0.000
28	A	223	SER	0	-0.009	-0.018	42.456	0.003	0.003	0.000	0.000	0.000	0.000
29	A	224	LYS	1	0.929	0.977	43.762	0.054	0.054	0.000	0.000	0.000	0.000
30	A	225	ILE	0	-0.045	-0.022	45.764	0.003	0.003	0.000	0.000	0.000	0.000
31	A	226	ILE	0	-0.005	0.010	48.382	0.001	0.001	0.000	0.000	0.000	0.000
32	A	227	PRO	0	-0.009	-0.003	49.789	0.000	0.000	0.000	0.000	0.000	0.000
33	A	228	ASP	-1	-0.753	-0.877	48.816	-0.052	-0.052	0.000	0.000	0.000	0.000
34	A	229	SER	0	-0.010	-0.004	51.446	0.003	0.003	0.000	0.000	0.000	0.000
35	A	230	SER	0	-0.078	-0.057	46.714	0.000	0.000	0.000	0.000	0.000	0.000
36	A	231	MET	0	-0.056	-0.009	47.977	0.001	0.001	0.000	0.000	0.000	0.000
37	A	232	GLU	-1	-0.772	-0.891	47.742	-0.033	-0.033	0.000	0.000	0.000	0.000
38	A	233	SER	0	-0.093	-0.051	46.844	0.001	0.001	0.000	0.000	0.000	0.000
39	A	234	THR	0	0.011	-0.004	44.243	0.003	0.003	0.000	0.000	0.000	0.000
40	A	235	LYS	1	0.916	0.961	43.490	0.019	0.019	0.000	0.000	0.000	0.000
41	A	236	SER	0	-0.017	-0.021	43.373	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	237	GLY	0	0.009	0.019	40.706	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	238	GLN	0	0.009	0.020	40.115	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	239	SER	0	0.018	0.000	38.230	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	240	LYS	1	0.982	0.971	36.222	0.096	0.096	0.000	0.000	0.000	0.000
46	A	241	GLY	0	-0.046	-0.017	41.735	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	242	GLY	0	0.035	0.028	42.974	0.002	0.002	0.000	0.000	0.000	0.000
48	A	243	ILE	0	0.014	0.026	44.133	0.000	0.000	0.000	0.000	0.000	0.000
49	A	244	LEU	0	-0.070	-0.035	44.629	0.000	0.000	0.000	0.000	0.000	0.000
50	A	245	SER	0	-0.025	-0.023	46.625	0.000	0.000	0.000	0.000	0.000	0.000
51	A	246	LYS	1	0.831	0.942	50.016	0.048	0.048	0.000	0.000	0.000	0.000
52	A	247	ALA	0	0.010	-0.018	47.497	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	248	SER	0	0.012	-0.010	49.023	0.000	0.000	0.000	0.000	0.000	0.000
54	A	249	ASP	-1	-0.830	-0.894	50.603	-0.048	-0.048	0.000	0.000	0.000	0.000
55	A	250	TYR	0	0.099	0.040	52.612	0.000	0.000	0.000	0.000	0.000	0.000
56	A	251	ILE	0	-0.033	-0.009	48.856	0.000	0.000	0.000	0.000	0.000	0.000
57	A	252	GLN	0	-0.017	-0.009	52.659	0.001	0.001	0.000	0.000	0.000	0.000
58	A	253	GLU	-1	-0.883	-0.947	55.402	-0.046	-0.046	0.000	0.000	0.000	0.000
59	A	254	LEU	0	-0.007	-0.002	55.069	0.001	0.001	0.000	0.000	0.000	0.000
60	A	255	ARG	1	0.871	0.936	54.124	0.059	0.059	0.000	0.000	0.000	0.000
61	A	256	GLN	0	-0.039	-0.013	56.475	0.001	0.001	0.000	0.000	0.000	0.000
62	A	257	SER	0	0.004	-0.006	59.583	0.001	0.001	0.000	0.000	0.000	0.000
63	A	258	ASN	0	-0.060	-0.023	59.162	0.002	0.002	0.000	0.000	0.000	0.000
64	A	259	HIS	0	-0.036	-0.002	52.565	0.001	0.001	0.000	0.000	0.000	0.000
65	A	260	ARG	1	0.985	0.993	52.174	0.070	0.070	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:196:MET)