FMO DATABASE

FMODB ID: LJ8K9

Calculation Name: 4IP1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IP1

Chain ID: A

ChEMBL ID:

UniProt ID: P36655

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	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	120
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1016859.345281
FMO2-HF: Nuclear repulsion	969567.8936
FMO2-HF: Total energy	-47291.45168
FMO2-MP2: Total energy	-47429.563453

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:428:HIS)

Summations of interaction energy for fragment #1(A:428:HIS)

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.
-17.859	-11.573	2.63	-3.536	-5.38	-0.029

Interaction energy analysis for fragmet #1(A:428:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.011

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

Sort

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	430	ASN	0	-0.034	-0.027	2.371	-17.332	-12.221	2.600	-3.214	-4.497	-0.029
4	A	431	PHE	0	0.022	0.009	3.880	2.088	2.339	0.001	-0.020	-0.232	0.000
5	A	432	THR	0	-0.002	0.000	6.332	-0.481	-0.481	0.000	0.000	0.000	0.000
6	A	433	GLN	0	-0.048	-0.035	9.328	0.370	0.370	0.000	0.000	0.000	0.000
7	A	434	ILE	0	0.001	0.014	11.243	0.038	0.038	0.000	0.000	0.000	0.000
8	A	435	LYS	1	0.796	0.872	14.847	0.523	0.523	0.000	0.000	0.000	0.000
9	A	436	THR	0	-0.017	-0.014	17.529	0.102	0.102	0.000	0.000	0.000	0.000
10	A	437	VAL	0	0.043	0.011	20.203	-0.053	-0.053	0.000	0.000	0.000	0.000
11	A	438	ASP	-1	-0.887	-0.958	22.162	-0.487	-0.487	0.000	0.000	0.000	0.000
12	A	439	GLU	-1	-0.841	-0.911	17.872	-0.895	-0.895	0.000	0.000	0.000	0.000
13	A	440	LEU	0	-0.018	0.003	17.055	-0.096	-0.096	0.000	0.000	0.000	0.000
14	A	441	ASN	0	0.011	-0.006	18.977	-0.044	-0.044	0.000	0.000	0.000	0.000
15	A	442	GLN	0	-0.058	-0.017	20.516	0.060	0.060	0.000	0.000	0.000	0.000
16	A	443	ALA	0	0.037	0.016	16.112	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	444	LEU	0	-0.056	-0.027	18.121	-0.041	-0.041	0.000	0.000	0.000	0.000
18	A	445	VAL	0	-0.071	-0.030	20.005	0.022	0.022	0.000	0.000	0.000	0.000
19	A	446	GLU	-1	-0.927	-0.968	18.304	-1.067	-1.067	0.000	0.000	0.000	0.000
20	A	447	ALA	0	-0.052	-0.008	17.168	-0.041	-0.041	0.000	0.000	0.000	0.000
21	A	448	LYS	1	0.986	0.992	19.067	0.566	0.566	0.000	0.000	0.000	0.000
22	A	449	GLY	0	-0.095	-0.053	22.140	-0.024	-0.024	0.000	0.000	0.000	0.000
23	A	450	LYS	1	0.918	0.957	15.262	1.364	1.364	0.000	0.000	0.000	0.000
24	A	451	PRO	0	0.023	0.031	17.176	0.018	0.018	0.000	0.000	0.000	0.000
25	A	452	VAL	0	-0.009	0.005	14.976	-0.173	-0.173	0.000	0.000	0.000	0.000
26	A	453	MET	0	-0.005	0.010	9.826	0.228	0.228	0.000	0.000	0.000	0.000
27	A	454	LEU	0	-0.041	-0.011	12.789	-0.240	-0.240	0.000	0.000	0.000	0.000
28	A	455	ASP	-1	-0.880	-0.949	9.843	-0.194	-0.194	0.000	0.000	0.000	0.000
29	A	456	LEU	0	-0.027	-0.014	12.327	-0.121	-0.121	0.000	0.000	0.000	0.000
30	A	457	TYR	0	0.031	0.003	10.173	0.205	0.205	0.000	0.000	0.000	0.000
31	A	458	ALA	0	0.010	0.000	12.792	-0.085	-0.085	0.000	0.000	0.000	0.000
32	A	459	ASP	-1	-0.864	-0.945	13.022	0.348	0.348	0.000	0.000	0.000	0.000
33	A	460	TRP	0	-0.082	-0.044	14.504	0.147	0.147	0.000	0.000	0.000	0.000
34	A	461	CYS	0	-0.050	-0.004	11.795	0.061	0.061	0.000	0.000	0.000	0.000
35	A	462	VAL	0	0.022	0.004	14.308	0.091	0.091	0.000	0.000	0.000	0.000
36	A	463	ALA	0	0.072	0.033	14.264	0.141	0.141	0.000	0.000	0.000	0.000
37	A	465	LYS	1	0.938	0.975	9.850	-1.079	-1.079	0.000	0.000	0.000	0.000
38	A	466	GLU	-1	-0.941	-0.971	9.672	1.409	1.409	0.000	0.000	0.000	0.000
39	A	467	PHE	0	0.061	0.023	9.263	0.332	0.332	0.000	0.000	0.000	0.000
40	A	468	GLU	-1	-0.941	-0.960	5.515	1.617	1.617	0.000	0.000	0.000	0.000
41	A	469	LYS	1	0.887	0.956	5.010	-1.433	-1.275	-0.001	-0.005	-0.152	0.000
42	A	470	TYR	0	-0.049	-0.031	7.462	0.532	0.532	0.000	0.000	0.000	0.000
43	A	471	THR	0	0.009	-0.001	8.171	-0.073	-0.073	0.000	0.000	0.000	0.000
44	A	472	PHE	0	-0.009	-0.016	4.558	-0.253	-0.186	-0.001	-0.009	-0.058	0.000
45	A	473	SER	0	-0.048	-0.026	3.886	-0.432	-0.236	0.001	-0.071	-0.126	0.000
46	A	474	ASP	-1	-0.777	-0.890	4.819	1.597	1.593	-0.001	-0.004	0.009	0.000
47	A	475	PRO	0	-0.004	-0.015	7.938	-0.489	-0.489	0.000	0.000	0.000	0.000
48	A	476	GLN	0	-0.049	-0.034	8.887	-0.621	-0.621	0.000	0.000	0.000	0.000
49	A	477	VAL	0	0.030	0.022	8.351	-0.294	-0.294	0.000	0.000	0.000	0.000
50	A	478	GLN	0	-0.059	-0.042	3.160	-2.685	-2.178	0.031	-0.213	-0.324	0.000
51	A	479	LYS	1	0.863	0.930	8.296	-0.861	-0.861	0.000	0.000	0.000	0.000
52	A	480	ALA	0	-0.006	0.011	11.243	-0.137	-0.137	0.000	0.000	0.000	0.000
53	A	481	LEU	0	-0.007	-0.005	8.753	-0.073	-0.073	0.000	0.000	0.000	0.000
54	A	482	ALA	0	-0.026	-0.002	10.856	-0.348	-0.348	0.000	0.000	0.000	0.000
55	A	483	ASP	-1	-0.962	-0.971	11.830	-1.189	-1.189	0.000	0.000	0.000	0.000
56	A	484	THR	0	-0.041	-0.028	12.827	0.226	0.226	0.000	0.000	0.000	0.000
57	A	485	VAL	0	-0.039	-0.018	11.823	-0.349	-0.349	0.000	0.000	0.000	0.000
58	A	486	LEU	0	0.010	0.008	7.173	0.230	0.230	0.000	0.000	0.000	0.000
59	A	487	LEU	0	0.012	0.002	9.851	-0.363	-0.363	0.000	0.000	0.000	0.000
60	A	488	LYS	1	0.941	0.976	5.609	1.955	1.955	0.000	0.000	0.000	0.000
61	A	489	ALA	0	0.034	0.037	11.139	-0.072	-0.072	0.000	0.000	0.000	0.000
62	A	490	ASN	0	-0.001	0.011	12.441	0.209	0.209	0.000	0.000	0.000	0.000
63	A	491	VAL	0	0.022	0.001	14.049	0.001	0.001	0.000	0.000	0.000	0.000
64	A	492	THR	0	-0.013	-0.012	14.949	0.109	0.109	0.000	0.000	0.000	0.000
65	A	493	ALA	0	-0.026	-0.011	17.642	0.045	0.045	0.000	0.000	0.000	0.000
66	A	494	ASN	0	-0.020	0.005	20.519	0.013	0.013	0.000	0.000	0.000	0.000
67	A	495	ASP	-1	-0.791	-0.875	22.201	-0.307	-0.307	0.000	0.000	0.000	0.000
68	A	496	ALA	0	0.009	-0.020	24.469	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	497	GLN	0	-0.011	-0.012	22.220	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	498	ASP	-1	-0.748	-0.869	19.573	-0.384	-0.384	0.000	0.000	0.000	0.000
71	A	499	VAL	0	-0.013	-0.004	21.769	0.004	0.004	0.000	0.000	0.000	0.000
72	A	500	ALA	0	-0.043	-0.025	24.798	0.010	0.010	0.000	0.000	0.000	0.000
73	A	501	LEU	0	0.026	0.015	18.125	0.005	0.005	0.000	0.000	0.000	0.000
74	A	502	LEU	0	0.011	0.001	19.322	0.001	0.001	0.000	0.000	0.000	0.000
75	A	503	LYS	1	0.944	0.971	22.772	0.188	0.188	0.000	0.000	0.000	0.000
76	A	504	HIS	0	-0.044	-0.019	23.529	0.037	0.037	0.000	0.000	0.000	0.000
77	A	505	LEU	0	0.001	0.006	19.542	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	506	ASN	0	-0.023	-0.005	23.802	0.031	0.031	0.000	0.000	0.000	0.000
79	A	507	VAL	0	-0.012	-0.002	19.864	0.023	0.023	0.000	0.000	0.000	0.000
80	A	508	LEU	0	-0.014	-0.017	23.105	0.008	0.008	0.000	0.000	0.000	0.000
81	A	509	GLY	0	-0.007	-0.001	21.915	0.026	0.026	0.000	0.000	0.000	0.000
82	A	510	LEU	0	-0.042	0.029	16.351	-0.040	-0.040	0.000	0.000	0.000	0.000
83	A	511	PRO	0	0.052	-0.017	14.157	0.045	0.045	0.000	0.000	0.000	0.000
84	A	512	THR	0	-0.019	-0.041	15.682	0.015	0.015	0.000	0.000	0.000	0.000
85	A	513	ILE	0	-0.039	0.000	12.285	-0.080	-0.080	0.000	0.000	0.000	0.000
86	A	514	LEU	0	-0.019	-0.012	15.688	0.068	0.068	0.000	0.000	0.000	0.000
87	A	515	PHE	0	0.032	0.001	14.635	-0.109	-0.109	0.000	0.000	0.000	0.000
88	A	516	PHE	0	0.034	-0.008	17.294	0.063	0.063	0.000	0.000	0.000	0.000
89	A	517	ASP	-1	-0.759	-0.861	19.834	-0.462	-0.462	0.000	0.000	0.000	0.000
90	A	518	GLY	0	0.046	0.030	21.820	-0.047	-0.047	0.000	0.000	0.000	0.000
91	A	519	GLN	0	-0.100	-0.066	23.077	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	520	GLY	0	0.031	0.026	22.051	0.023	0.023	0.000	0.000	0.000	0.000
93	A	521	GLN	0	-0.057	-0.031	23.140	0.032	0.032	0.000	0.000	0.000	0.000
94	A	522	GLU	-1	-0.754	-0.868	21.472	-0.305	-0.305	0.000	0.000	0.000	0.000
95	A	523	HIS	0	-0.051	-0.039	22.724	0.068	0.068	0.000	0.000	0.000	0.000
96	A	524	PRO	0	0.046	0.031	23.186	0.017	0.017	0.000	0.000	0.000	0.000
97	A	525	GLN	0	-0.036	-0.023	24.334	0.032	0.032	0.000	0.000	0.000	0.000
98	A	526	ALA	0	-0.012	-0.023	20.643	0.037	0.037	0.000	0.000	0.000	0.000
99	A	527	ARG	1	0.713	0.848	19.617	0.209	0.209	0.000	0.000	0.000	0.000
100	A	528	VAL	0	-0.005	0.014	15.677	0.049	0.049	0.000	0.000	0.000	0.000
101	A	529	THR	0	-0.007	-0.018	18.009	-0.025	-0.025	0.000	0.000	0.000	0.000
102	A	530	GLY	0	0.041	0.030	18.636	0.011	0.011	0.000	0.000	0.000	0.000
103	A	531	PHE	0	-0.013	-0.015	11.627	-0.033	-0.033	0.000	0.000	0.000	0.000
104	A	532	MET	0	-0.040	0.002	14.335	-0.079	-0.079	0.000	0.000	0.000	0.000
105	A	533	ASP	-1	-0.783	-0.857	13.243	0.886	0.886	0.000	0.000	0.000	0.000
106	A	534	ALA	0	0.055	0.012	11.119	-0.131	-0.131	0.000	0.000	0.000	0.000
107	A	535	GLU	-1	-0.941	-0.966	12.499	0.591	0.591	0.000	0.000	0.000	0.000
108	A	536	THR	0	-0.037	-0.040	16.082	-0.147	-0.147	0.000	0.000	0.000	0.000
109	A	537	PHE	0	0.002	-0.021	10.632	-0.103	-0.103	0.000	0.000	0.000	0.000
110	A	538	SER	0	-0.024	-0.012	13.742	-0.146	-0.146	0.000	0.000	0.000	0.000
111	A	539	ALA	0	-0.066	-0.033	15.392	-0.097	-0.097	0.000	0.000	0.000	0.000
112	A	540	HIS	0	0.008	0.012	16.810	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	541	LEU	0	-0.018	-0.018	12.403	-0.067	-0.067	0.000	0.000	0.000	0.000
114	A	542	ARG	1	0.886	0.951	17.149	-0.229	-0.229	0.000	0.000	0.000	0.000
115	A	543	ASP	-1	-0.914	-0.959	19.861	0.041	0.041	0.000	0.000	0.000	0.000
116	A	544	ARG	1	0.850	0.912	20.816	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	545	GLN	0	-0.016	0.024	15.212	0.042	0.042	0.000	0.000	0.000	0.000
118	A	546	PRO	0	0.019	0.011	19.661	0.009	0.009	0.000	0.000	0.000	0.000
119	A	547	GLY	0	-0.013	-0.026	20.550	-0.059	-0.059	0.000	0.000	0.000	0.000
120	A	548	LEU	0	-0.020	0.015	18.334	-0.016	-0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:428:HIS)