FMO DATABASE

FMODB ID: 49JJN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-318666.767901
FMO2-HF: Nuclear repulsion	291721.965395
FMO2-HF: Total energy	-26944.802505
FMO2-MP2: Total energy	-27023.400335

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.
-0.147	1.298	-0.009	-0.468	-0.968	0.001

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 : -0.029 / q_NPA : -0.036

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	-0.912	-0.933	3.831	-3.402	-1.957	-0.009	-0.468	-0.968	0.001
4	A	199	LYS	1	0.894	0.937	5.867	1.153	1.153	0.000	0.000	0.000	0.000
5	A	200	ARG	1	1.081	1.048	9.196	0.787	0.787	0.000	0.000	0.000	0.000
6	A	201	ARG	1	0.866	0.913	11.848	0.615	0.615	0.000	0.000	0.000	0.000
7	A	202	ALA	0	0.082	0.051	13.859	-0.017	-0.017	0.000	0.000	0.000	0.000
8	A	203	GLN	0	0.015	0.020	15.732	0.037	0.037	0.000	0.000	0.000	0.000
9	A	204	HIS	0	-0.027	-0.036	15.933	0.036	0.036	0.000	0.000	0.000	0.000
10	A	205	ASN	0	0.023	-0.007	17.628	0.000	0.000	0.000	0.000	0.000	0.000
11	A	206	GLU	-1	-0.893	-0.923	16.925	-0.576	-0.576	0.000	0.000	0.000	0.000
12	A	207	VAL	0	-0.021	-0.008	19.980	0.032	0.032	0.000	0.000	0.000	0.000
13	A	208	GLU	-1	-0.857	-0.943	22.408	-0.193	-0.193	0.000	0.000	0.000	0.000
14	A	209	ARG	1	0.867	0.932	22.536	0.303	0.303	0.000	0.000	0.000	0.000
15	A	210	ARG	1	1.032	1.011	21.198	0.399	0.399	0.000	0.000	0.000	0.000
16	A	211	ARG	1	0.922	0.940	26.262	0.193	0.193	0.000	0.000	0.000	0.000
17	A	212	ARG	1	0.960	0.980	26.842	0.222	0.222	0.000	0.000	0.000	0.000
18	A	213	ASP	-1	-0.850	-0.918	27.471	-0.217	-0.217	0.000	0.000	0.000	0.000
19	A	214	LYS	1	0.972	1.016	30.087	0.203	0.203	0.000	0.000	0.000	0.000
20	A	215	ILE	0	-0.058	-0.059	32.257	0.009	0.009	0.000	0.000	0.000	0.000
21	A	216	ASN	0	0.036	-0.002	32.982	0.016	0.016	0.000	0.000	0.000	0.000
22	A	217	ASN	0	0.003	-0.037	34.597	0.012	0.012	0.000	0.000	0.000	0.000
23	A	218	TRP	0	-0.024	0.055	36.329	0.004	0.004	0.000	0.000	0.000	0.000
24	A	219	ILE	0	-0.023	-0.024	37.124	0.007	0.007	0.000	0.000	0.000	0.000
25	A	220	VAL	0	-0.012	0.003	37.330	0.007	0.007	0.000	0.000	0.000	0.000
26	A	221	GLN	0	-0.001	0.016	40.574	0.003	0.003	0.000	0.000	0.000	0.000
27	A	222	LEU	0	0.005	-0.001	43.297	0.004	0.004	0.000	0.000	0.000	0.000
28	A	223	SER	0	0.097	0.013	43.069	0.002	0.002	0.000	0.000	0.000	0.000
29	A	224	LYS	1	0.936	0.982	44.253	0.080	0.080	0.000	0.000	0.000	0.000
30	A	225	ILE	0	-0.062	-0.042	46.133	0.004	0.004	0.000	0.000	0.000	0.000
31	A	226	ILE	0	-0.044	0.038	48.452	0.002	0.002	0.000	0.000	0.000	0.000
32	A	227	PRO	0	0.015	0.003	49.979	0.000	0.000	0.000	0.000	0.000	0.000
33	A	228	ASP	-1	-0.737	-0.871	49.002	-0.066	-0.066	0.000	0.000	0.000	0.000
34	A	229	SER	0	-0.062	-0.021	51.308	0.003	0.003	0.000	0.000	0.000	0.000
35	A	230	SER	0	-0.088	-0.063	46.954	0.000	0.000	0.000	0.000	0.000	0.000
36	A	231	MET	0	-0.084	-0.010	48.817	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	232	GLU	-1	-0.798	-0.916	48.559	-0.056	-0.056	0.000	0.000	0.000	0.000
38	A	233	SER	0	-0.068	-0.056	47.149	0.002	0.002	0.000	0.000	0.000	0.000
39	A	234	THR	0	-0.030	-0.001	44.652	0.001	0.001	0.000	0.000	0.000	0.000
40	A	235	LYS	1	0.924	0.940	43.730	0.051	0.051	0.000	0.000	0.000	0.000
41	A	236	SER	0	0.063	0.029	43.473	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	237	GLY	0	0.037	0.045	40.979	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	238	GLN	0	-0.006	0.003	40.258	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	239	SER	0	0.020	-0.004	39.133	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	240	LYS	1	1.057	1.027	37.794	0.113	0.113	0.000	0.000	0.000	0.000
46	A	241	GLY	0	-0.086	-0.041	42.908	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	242	GLY	0	0.007	0.002	43.673	0.003	0.003	0.000	0.000	0.000	0.000
48	A	243	ILE	0	-0.027	0.001	44.806	0.001	0.001	0.000	0.000	0.000	0.000
49	A	244	LEU	0	-0.078	-0.046	45.198	0.002	0.002	0.000	0.000	0.000	0.000
50	A	245	SER	0	0.008	0.012	47.073	0.001	0.001	0.000	0.000	0.000	0.000
51	A	246	LYS	1	0.901	0.985	50.089	0.057	0.057	0.000	0.000	0.000	0.000
52	A	247	ALA	0	-0.033	-0.024	47.703	0.000	0.000	0.000	0.000	0.000	0.000
53	A	248	SER	0	-0.017	-0.061	49.587	0.000	0.000	0.000	0.000	0.000	0.000
54	A	249	ASP	-1	-0.795	-0.912	51.053	-0.057	-0.057	0.000	0.000	0.000	0.000
55	A	250	TYR	0	0.047	0.031	53.466	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	251	ILE	0	-0.005	-0.005	49.743	0.000	0.000	0.000	0.000	0.000	0.000
57	A	252	GLN	0	-0.008	-0.010	53.472	0.001	0.001	0.000	0.000	0.000	0.000
58	A	253	GLU	-1	-0.947	-0.982	55.895	-0.052	-0.052	0.000	0.000	0.000	0.000
59	A	254	LEU	0	-0.020	0.016	55.472	0.000	0.000	0.000	0.000	0.000	0.000
60	A	255	ARG	1	0.871	0.950	55.252	0.062	0.062	0.000	0.000	0.000	0.000
61	A	256	GLN	0	-0.060	-0.054	57.149	0.003	0.003	0.000	0.000	0.000	0.000
62	A	257	SER	0	0.008	0.004	60.255	0.000	0.000	0.000	0.000	0.000	0.000
63	A	258	ASN	0	-0.014	-0.001	60.370	0.002	0.002	0.000	0.000	0.000	0.000
64	A	259	HIS	0	-0.018	0.017	52.856	0.001	0.001	0.000	0.000	0.000	0.000
65	A	260	ARG	1	0.973	0.993	52.187	0.073	0.073	0.000	0.000	0.000	0.000

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