FMO DATABASE

FMODB ID: 52JJZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-318077.521556
FMO2-HF: Nuclear repulsion	291131.260849
FMO2-HF: Total energy	-26946.260707
FMO2-MP2: Total energy	-27024.622487

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.
3.014	4.775	-0.01	-0.656	-1.096	0.003

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 : 0.007 / q_NPA : -0.003

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	-0.904	-0.938	3.831	-2.411	-0.650	-0.010	-0.656	-1.096	0.003
4	A	199	LYS	1	0.892	0.944	5.727	2.029	2.029	0.000	0.000	0.000	0.000
5	A	200	ARG	1	1.077	1.038	9.196	1.561	1.561	0.000	0.000	0.000	0.000
6	A	201	ARG	1	0.880	0.934	11.835	0.934	0.934	0.000	0.000	0.000	0.000
7	A	202	ALA	0	0.071	0.037	13.665	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	203	GLN	0	0.012	0.026	15.580	0.058	0.058	0.000	0.000	0.000	0.000
9	A	204	HIS	0	-0.034	-0.046	15.519	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	205	ASN	0	0.032	0.001	17.507	0.000	0.000	0.000	0.000	0.000	0.000
11	A	206	GLU	-1	-0.800	-0.868	17.403	-0.511	-0.511	0.000	0.000	0.000	0.000
12	A	207	VAL	0	-0.021	0.001	19.855	0.042	0.042	0.000	0.000	0.000	0.000
13	A	208	GLU	-1	-0.722	-0.833	22.278	-0.228	-0.228	0.000	0.000	0.000	0.000
14	A	209	ARG	1	0.817	0.907	23.328	0.285	0.285	0.000	0.000	0.000	0.000
15	A	210	ARG	1	0.920	0.932	20.450	0.441	0.441	0.000	0.000	0.000	0.000
16	A	211	ARG	1	0.793	0.855	26.127	0.251	0.251	0.000	0.000	0.000	0.000
17	A	212	ARG	1	0.941	0.952	27.087	0.261	0.261	0.000	0.000	0.000	0.000
18	A	213	ASP	-1	-0.773	-0.869	27.674	-0.206	-0.206	0.000	0.000	0.000	0.000
19	A	214	LYS	1	0.987	1.012	29.973	0.225	0.225	0.000	0.000	0.000	0.000
20	A	215	ILE	0	-0.087	-0.060	32.123	0.011	0.011	0.000	0.000	0.000	0.000
21	A	216	ASN	0	0.013	-0.001	32.820	0.014	0.014	0.000	0.000	0.000	0.000
22	A	217	ASN	0	0.003	-0.016	34.328	0.012	0.012	0.000	0.000	0.000	0.000
23	A	218	TRP	0	0.035	0.043	36.205	0.006	0.006	0.000	0.000	0.000	0.000
24	A	219	ILE	0	-0.009	-0.011	37.159	0.007	0.007	0.000	0.000	0.000	0.000
25	A	220	VAL	0	-0.029	-0.018	37.965	0.007	0.007	0.000	0.000	0.000	0.000
26	A	221	GLN	0	-0.035	0.007	39.836	0.008	0.008	0.000	0.000	0.000	0.000
27	A	222	LEU	0	0.031	0.012	43.177	0.004	0.004	0.000	0.000	0.000	0.000
28	A	223	SER	0	0.084	0.012	43.136	0.003	0.003	0.000	0.000	0.000	0.000
29	A	224	LYS	1	0.924	0.978	44.075	0.075	0.075	0.000	0.000	0.000	0.000
30	A	225	ILE	0	-0.066	-0.045	46.035	0.004	0.004	0.000	0.000	0.000	0.000
31	A	226	ILE	0	-0.034	0.007	48.341	0.001	0.001	0.000	0.000	0.000	0.000
32	A	227	PRO	0	0.014	0.002	49.887	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	228	ASP	-1	-0.714	-0.854	48.744	-0.073	-0.073	0.000	0.000	0.000	0.000
34	A	229	SER	0	-0.082	-0.038	51.230	0.003	0.003	0.000	0.000	0.000	0.000
35	A	230	SER	0	-0.066	-0.051	46.968	0.000	0.000	0.000	0.000	0.000	0.000
36	A	231	MET	0	-0.080	-0.028	48.768	0.001	0.001	0.000	0.000	0.000	0.000
37	A	232	GLU	-1	-0.776	-0.884	48.469	-0.055	-0.055	0.000	0.000	0.000	0.000
38	A	233	SER	0	-0.044	-0.027	47.260	0.001	0.001	0.000	0.000	0.000	0.000
39	A	234	THR	0	-0.051	-0.005	44.627	0.002	0.002	0.000	0.000	0.000	0.000
40	A	235	LYS	1	0.931	0.937	43.625	0.043	0.043	0.000	0.000	0.000	0.000
41	A	236	SER	0	0.032	-0.006	43.442	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	237	GLY	0	0.017	0.032	40.941	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	238	GLN	0	-0.008	0.002	40.215	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	239	SER	0	0.067	0.022	38.966	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	240	LYS	1	1.032	1.016	37.142	0.128	0.128	0.000	0.000	0.000	0.000
46	A	241	GLY	0	-0.083	-0.042	42.823	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	242	GLY	0	-0.009	-0.007	43.614	0.002	0.002	0.000	0.000	0.000	0.000
48	A	243	ILE	0	-0.036	0.001	44.705	0.001	0.001	0.000	0.000	0.000	0.000
49	A	244	LEU	0	-0.098	-0.053	44.974	0.002	0.002	0.000	0.000	0.000	0.000
50	A	245	SER	0	0.013	0.022	46.993	0.000	0.000	0.000	0.000	0.000	0.000
51	A	246	LYS	1	0.839	0.939	50.018	0.063	0.063	0.000	0.000	0.000	0.000
52	A	247	ALA	0	-0.030	-0.041	47.647	0.000	0.000	0.000	0.000	0.000	0.000
53	A	248	SER	0	0.026	-0.004	49.491	0.000	0.000	0.000	0.000	0.000	0.000
54	A	249	ASP	-1	-0.794	-0.897	50.951	-0.063	-0.063	0.000	0.000	0.000	0.000
55	A	250	TYR	0	0.061	0.040	53.259	0.000	0.000	0.000	0.000	0.000	0.000
56	A	251	ILE	0	0.019	0.004	49.463	0.000	0.000	0.000	0.000	0.000	0.000
57	A	252	GLN	0	-0.012	-0.004	53.352	0.001	0.001	0.000	0.000	0.000	0.000
58	A	253	GLU	-1	-0.946	-0.975	55.778	-0.058	-0.058	0.000	0.000	0.000	0.000
59	A	254	LEU	0	0.007	0.019	55.434	0.001	0.001	0.000	0.000	0.000	0.000
60	A	255	ARG	1	0.848	0.926	54.942	0.072	0.072	0.000	0.000	0.000	0.000
61	A	256	GLN	0	-0.018	-0.023	57.013	0.003	0.003	0.000	0.000	0.000	0.000
62	A	257	SER	0	-0.011	-0.008	60.125	0.000	0.000	0.000	0.000	0.000	0.000
63	A	258	ASN	0	-0.036	-0.006	59.958	0.003	0.003	0.000	0.000	0.000	0.000
64	A	259	HIS	0	-0.015	0.013	52.738	0.002	0.002	0.000	0.000	0.000	0.000
65	A	260	ARG	1	0.979	0.993	52.171	0.082	0.082	0.000	0.000	0.000	0.000

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