FMO DATABASE

FMODB ID: ZYJVN

Calculation Name: 4HTJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HTJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q92932

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	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	89
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-590162.425876
FMO2-HF: Nuclear repulsion	556969.655304
FMO2-HF: Total energy	-33192.770571
FMO2-MP2: Total energy	-33291.895055

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:510:ALA)

Summations of interaction energy for fragment #1(A:510:ALA)

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.
-26.686	-26.15	9.983	-5.075	-5.443	0.038

Interaction energy analysis for fragmet #1(A:510:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.025

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	512	GLY	0	0.067	0.038	3.889	-1.297	0.008	-0.014	-0.603	-0.688	0.001
4	A	513	TYR	0	-0.093	-0.060	6.026	0.496	0.496	0.000	0.000	0.000	0.000
5	A	514	ILE	0	0.035	0.018	9.593	-0.083	-0.083	0.000	0.000	0.000	0.000
6	A	515	VAL	0	-0.027	-0.007	13.098	0.078	0.078	0.000	0.000	0.000	0.000
7	A	516	THR	0	0.001	-0.017	16.014	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	517	ASP	-1	-0.838	-0.926	19.501	-0.077	-0.077	0.000	0.000	0.000	0.000
9	A	518	ARG	1	0.827	0.909	21.918	0.053	0.053	0.000	0.000	0.000	0.000
10	A	519	ASP	-1	-0.848	-0.926	21.856	0.024	0.024	0.000	0.000	0.000	0.000
11	A	520	PRO	0	-0.084	-0.042	22.163	0.003	0.003	0.000	0.000	0.000	0.000
12	A	521	LEU	0	0.000	-0.001	17.503	0.001	0.001	0.000	0.000	0.000	0.000
13	A	522	ARG	1	0.891	0.944	20.610	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	523	PRO	0	0.030	0.006	19.149	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	524	GLU	-1	-0.875	-0.954	19.514	0.048	0.048	0.000	0.000	0.000	0.000
16	A	525	GLU	-1	-0.833	-0.904	21.698	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	526	GLY	0	0.058	0.024	17.390	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	527	ARG	1	0.836	0.915	15.443	-0.118	-0.118	0.000	0.000	0.000	0.000
19	A	528	ARG	1	0.947	0.975	18.283	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	529	LEU	0	0.080	0.048	16.382	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	530	VAL	0	-0.013	-0.009	12.973	-0.040	-0.040	0.000	0.000	0.000	0.000
22	A	531	GLU	-1	-0.830	-0.910	15.264	-0.046	-0.046	0.000	0.000	0.000	0.000
23	A	532	ASP	-1	-0.831	-0.899	17.758	-0.134	-0.134	0.000	0.000	0.000	0.000
24	A	533	VAL	0	0.017	0.009	13.206	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	534	ALA	0	-0.034	-0.013	14.825	-0.028	-0.028	0.000	0.000	0.000	0.000
26	A	535	ARG	1	0.839	0.900	15.700	0.120	0.120	0.000	0.000	0.000	0.000
27	A	536	LEU	0	-0.012	0.000	18.253	0.007	0.007	0.000	0.000	0.000	0.000
28	A	537	LEU	0	-0.030	-0.005	12.403	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	538	GLN	0	-0.078	-0.034	16.499	0.012	0.012	0.000	0.000	0.000	0.000
30	A	539	VAL	0	0.020	0.023	13.178	0.014	0.014	0.000	0.000	0.000	0.000
31	A	540	PRO	0	-0.002	0.005	16.144	0.017	0.017	0.000	0.000	0.000	0.000
32	A	541	SER	0	0.018	-0.023	15.444	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	542	SER	0	-0.025	-0.018	15.016	0.015	0.015	0.000	0.000	0.000	0.000
34	A	543	ALA	0	0.006	0.014	11.922	0.071	0.071	0.000	0.000	0.000	0.000
35	A	544	PHE	0	-0.016	0.000	10.222	-0.045	-0.045	0.000	0.000	0.000	0.000
36	A	545	ALA	0	0.029	0.016	8.460	0.036	0.036	0.000	0.000	0.000	0.000
37	A	546	ASP	-1	-0.907	-0.978	8.251	1.844	1.844	0.000	0.000	0.000	0.000
38	A	547	VAL	0	-0.045	-0.014	10.552	-0.048	-0.048	0.000	0.000	0.000	0.000
39	A	548	GLU	-1	-0.861	-0.908	11.404	0.902	0.902	0.000	0.000	0.000	0.000
40	A	549	VAL	0	-0.025	-0.019	13.791	-0.080	-0.080	0.000	0.000	0.000	0.000
41	A	550	LEU	0	-0.041	-0.024	12.397	0.045	0.045	0.000	0.000	0.000	0.000
42	A	551	GLY	0	0.041	0.028	16.492	-0.034	-0.034	0.000	0.000	0.000	0.000
43	A	552	PRO	0	0.049	0.031	18.367	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	553	ALA	0	-0.008	0.009	14.199	-0.041	-0.041	0.000	0.000	0.000	0.000
45	A	554	VAL	0	0.005	0.016	13.238	0.067	0.067	0.000	0.000	0.000	0.000
46	A	555	THR	0	-0.037	-0.017	8.897	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	556	PHE	0	0.081	0.034	7.632	0.112	0.112	0.000	0.000	0.000	0.000
48	A	557	LYS	1	0.827	0.897	2.060	-22.092	-24.810	9.221	-3.591	-2.912	0.043
49	A	558	VAL	0	0.011	0.031	5.419	0.240	0.240	0.000	0.000	0.000	0.000
50	A	559	SER	0	-0.062	-0.032	5.691	0.041	0.041	0.000	0.000	0.000	0.000
51	A	560	ALA	0	0.014	-0.003	8.204	-0.199	-0.199	0.000	0.000	0.000	0.000
52	A	561	ASN	0	-0.024	-0.031	10.309	0.129	0.129	0.000	0.000	0.000	0.000
53	A	562	VAL	0	0.014	-0.014	13.423	-0.041	-0.041	0.000	0.000	0.000	0.000
54	A	563	GLN	0	-0.020	0.003	14.656	0.007	0.007	0.000	0.000	0.000	0.000
55	A	564	ASN	0	-0.086	-0.038	12.293	0.015	0.015	0.000	0.000	0.000	0.000
56	A	565	VAL	0	-0.006	0.021	9.806	-0.108	-0.108	0.000	0.000	0.000	0.000
57	A	566	THR	0	0.004	-0.027	5.885	-0.083	-0.083	0.000	0.000	0.000	0.000
58	A	567	THR	0	-0.008	-0.025	2.756	0.533	1.117	0.095	-0.188	-0.492	0.000
59	A	568	GLU	-1	-0.814	-0.921	3.462	-4.820	-4.020	0.031	-0.350	-0.480	-0.002
60	A	569	ASP	-1	-0.810	-0.858	7.035	-0.692	-0.692	0.000	0.000	0.000	0.000
61	A	570	VAL	0	0.013	0.008	8.460	0.182	0.182	0.000	0.000	0.000	0.000
62	A	571	GLU	-1	-0.877	-0.913	8.113	-0.859	-0.859	0.000	0.000	0.000	0.000
63	A	572	LYS	1	0.860	0.917	10.105	1.127	1.127	0.000	0.000	0.000	0.000
64	A	573	ALA	0	0.036	0.028	12.871	0.093	0.093	0.000	0.000	0.000	0.000
65	A	574	THR	0	-0.010	-0.030	12.593	0.103	0.103	0.000	0.000	0.000	0.000
66	A	575	VAL	0	-0.026	-0.011	13.773	0.069	0.069	0.000	0.000	0.000	0.000
67	A	576	ASP	-1	-0.914	-0.966	16.312	-0.408	-0.408	0.000	0.000	0.000	0.000
68	A	577	ASN	0	-0.085	-0.053	17.818	0.077	0.077	0.000	0.000	0.000	0.000
69	A	578	LYS	1	0.885	0.948	18.432	0.250	0.250	0.000	0.000	0.000	0.000
70	A	579	ASP	-1	-0.888	-0.951	19.848	-0.178	-0.178	0.000	0.000	0.000	0.000
71	A	580	LYS	1	0.944	0.960	22.527	0.246	0.246	0.000	0.000	0.000	0.000
72	A	581	LEU	0	-0.005	0.023	17.101	0.016	0.016	0.000	0.000	0.000	0.000
73	A	582	GLU	-1	-0.789	-0.851	21.302	-0.157	-0.157	0.000	0.000	0.000	0.000
74	A	583	GLU	-1	-0.996	-0.991	23.223	-0.104	-0.104	0.000	0.000	0.000	0.000
75	A	584	THR	0	-0.084	-0.049	23.304	0.014	0.014	0.000	0.000	0.000	0.000
76	A	585	SER	0	-0.053	-0.053	21.931	0.015	0.015	0.000	0.000	0.000	0.000
77	A	586	GLY	0	-0.040	-0.006	23.987	0.015	0.015	0.000	0.000	0.000	0.000
78	A	587	LEU	0	-0.067	-0.022	20.279	0.012	0.012	0.000	0.000	0.000	0.000
79	A	588	LYS	1	0.847	0.908	22.896	0.120	0.120	0.000	0.000	0.000	0.000
80	A	589	ILE	0	0.015	-0.001	16.677	0.004	0.004	0.000	0.000	0.000	0.000
81	A	590	LEU	0	-0.056	-0.034	18.580	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	591	GLN	0	-0.031	-0.010	13.861	-0.021	-0.021	0.000	0.000	0.000	0.000
83	A	592	THR	0	-0.027	-0.015	11.571	0.064	0.064	0.000	0.000	0.000	0.000
84	A	593	GLY	0	0.069	0.039	9.008	0.083	0.083	0.000	0.000	0.000	0.000
85	A	594	VAL	0	-0.020	-0.010	2.484	-0.857	-0.442	0.651	-0.336	-0.729	-0.004
86	A	595	GLY	0	0.010	0.014	5.157	0.399	0.399	0.000	0.000	0.000	0.000
87	A	596	SER	0	-0.034	-0.032	4.747	-0.445	-0.295	-0.001	-0.007	-0.142	0.000
88	A	597	LYS	1	0.916	0.957	5.717	-1.118	-1.118	0.000	0.000	0.000	0.000
89	A	598	SER	0	0.042	0.032	8.066	-0.056	-0.056	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:510:ALA)