FMO DATABASE

FMODB ID: J3VN9

Calculation Name: 3MJZ-J-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MJZ

Chain ID: J

ChEMBL ID:

UniProt ID: F2Z288

Base Structure: X-ray

Registration Date: 2023-03-14

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	131
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1038903.534831
FMO2-HF: Nuclear repulsion	990321.327316
FMO2-HF: Total energy	-48582.207515
FMO2-MP2: Total energy	-48728.116593

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(J:1:PRO)

Summations of interaction energy for fragment #1(J:1:PRO)

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.
-16.325	-9.478	18.506	-10.011	-15.34	-0.043

Interaction energy analysis for fragmet #1(J:1:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : -0.002

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	J	3	ILE	0	-0.042	-0.027	2.225	-0.528	1.755	1.938	-1.469	-2.753	0.007
4	J	4	ARG	1	0.950	0.979	5.012	0.605	0.652	-0.001	-0.007	-0.038	0.000
5	J	5	ILE	0	-0.002	-0.009	8.332	0.150	0.150	0.000	0.000	0.000	0.000
6	J	6	ASP	-1	-0.845	-0.918	10.869	-0.422	-0.422	0.000	0.000	0.000	0.000
7	J	7	LEU	0	0.002	0.001	14.333	0.043	0.043	0.000	0.000	0.000	0.000
8	J	8	THR	0	0.049	0.014	17.121	-0.004	-0.004	0.000	0.000	0.000	0.000
9	J	9	SER	0	-0.091	-0.057	20.914	-0.018	-0.018	0.000	0.000	0.000	0.000
10	J	10	ASP	-1	-0.830	-0.885	23.083	-0.185	-0.185	0.000	0.000	0.000	0.000
11	J	11	ARG	1	0.899	0.974	19.095	0.221	0.221	0.000	0.000	0.000	0.000
12	J	12	SER	0	0.027	0.001	22.364	-0.025	-0.025	0.000	0.000	0.000	0.000
13	J	13	ARG	1	0.956	0.949	20.238	0.357	0.357	0.000	0.000	0.000	0.000
14	J	14	GLU	-1	-0.931	-0.968	19.087	-0.385	-0.385	0.000	0.000	0.000	0.000
15	J	15	GLN	0	0.013	-0.003	18.683	-0.036	-0.036	0.000	0.000	0.000	0.000
16	J	16	ARG	1	0.945	0.978	16.019	0.363	0.363	0.000	0.000	0.000	0.000
17	J	17	ARG	1	0.939	0.983	14.373	0.435	0.435	0.000	0.000	0.000	0.000
18	J	18	ALA	0	0.018	0.018	13.780	-0.072	-0.072	0.000	0.000	0.000	0.000
19	J	19	ILE	0	0.009	0.008	12.470	-0.006	-0.006	0.000	0.000	0.000	0.000
20	J	20	ALA	0	-0.011	-0.010	10.105	-0.015	-0.015	0.000	0.000	0.000	0.000
21	J	21	ASP	-1	-0.808	-0.902	9.156	-1.008	-1.008	0.000	0.000	0.000	0.000
22	J	22	ALA	0	0.058	0.045	10.654	-0.027	-0.027	0.000	0.000	0.000	0.000
23	J	23	VAL	0	-0.008	-0.002	6.243	0.056	0.056	0.000	0.000	0.000	0.000
24	J	24	HIS	0	-0.067	-0.049	4.933	-0.192	-0.192	0.000	0.000	0.000	0.000
25	J	25	ASP	-1	-0.897	-0.951	6.905	-0.603	-0.603	0.000	0.000	0.000	0.000
26	J	26	ALA	0	-0.013	-0.003	9.302	0.109	0.109	0.000	0.000	0.000	0.000
27	J	27	LEU	0	-0.048	-0.035	2.840	-0.470	0.283	0.150	-0.158	-0.745	0.000
28	J	28	VAL	0	-0.033	-0.021	5.777	0.288	0.288	0.000	0.000	0.000	0.000
29	J	29	GLU	-1	-0.964	-0.957	7.383	0.189	0.189	0.000	0.000	0.000	0.000
30	J	30	VAL	0	-0.084	-0.042	8.509	0.117	0.117	0.000	0.000	0.000	0.000
31	J	31	LEU	0	-0.066	-0.052	3.318	-0.142	0.211	0.021	-0.074	-0.300	0.000
32	J	32	ALA	0	-0.019	0.010	7.258	0.176	0.176	0.000	0.000	0.000	0.000
33	J	33	ILE	0	-0.044	-0.008	2.019	1.744	-1.633	6.786	-1.179	-2.230	-0.002
34	J	34	PRO	0	0.029	0.009	5.490	-0.294	-0.294	0.000	0.000	0.000	0.000
35	J	35	ALA	0	0.073	0.031	6.091	-0.550	-0.550	0.000	0.000	0.000	0.000
36	J	36	ARG	1	0.907	0.941	7.932	0.538	0.538	0.000	0.000	0.000	0.000
37	J	37	ASP	-1	-0.868	-0.925	2.945	-6.573	-4.354	0.380	-1.291	-1.309	-0.013
38	J	38	ARG	1	0.819	0.897	2.947	-2.479	-1.279	0.154	-0.601	-0.752	-0.007
39	J	39	PHE	0	-0.011	-0.005	3.225	1.338	1.954	0.006	-0.131	-0.491	0.000
40	J	40	GLN	0	0.010	-0.005	5.285	-0.348	-0.348	0.000	0.000	0.000	0.000
41	J	41	ILE	0	-0.028	-0.003	7.746	0.307	0.307	0.000	0.000	0.000	0.000
42	J	42	LEU	0	-0.013	-0.004	10.835	0.086	0.086	0.000	0.000	0.000	0.000
43	J	43	THR	0	-0.021	-0.008	13.241	0.026	0.026	0.000	0.000	0.000	0.000
44	J	44	ALA	0	-0.083	-0.044	15.982	0.021	0.021	0.000	0.000	0.000	0.000
45	J	45	HIS	0	-0.012	-0.005	16.837	0.030	0.030	0.000	0.000	0.000	0.000
46	J	46	ASP	-1	-0.850	-0.925	21.350	-0.168	-0.168	0.000	0.000	0.000	0.000
47	J	47	PRO	0	-0.005	-0.025	23.617	0.002	0.002	0.000	0.000	0.000	0.000
48	J	48	SER	0	-0.051	-0.019	24.654	0.009	0.009	0.000	0.000	0.000	0.000
49	J	49	ASP	-1	-0.922	-0.961	22.844	-0.132	-0.132	0.000	0.000	0.000	0.000
50	J	50	ILE	0	-0.079	-0.029	18.526	-0.002	-0.002	0.000	0.000	0.000	0.000
51	J	51	ILE	0	0.014	0.011	21.550	0.009	0.009	0.000	0.000	0.000	0.000
52	J	52	ALA	0	-0.018	-0.009	19.512	0.008	0.008	0.000	0.000	0.000	0.000
53	J	53	GLU	-1	-0.931	-0.964	21.407	-0.008	-0.008	0.000	0.000	0.000	0.000
54	J	54	ASP	-1	-0.779	-0.893	22.541	0.028	0.028	0.000	0.000	0.000	0.000
55	J	55	ALA	0	-0.044	-0.021	22.319	0.013	0.013	0.000	0.000	0.000	0.000
56	J	56	GLY	0	-0.012	-0.001	24.447	0.010	0.010	0.000	0.000	0.000	0.000
57	J	57	LEU	0	-0.084	-0.036	22.668	0.003	0.003	0.000	0.000	0.000	0.000
58	J	58	GLY	0	-0.024	0.006	26.834	0.000	0.000	0.000	0.000	0.000	0.000
59	J	59	PHE	0	-0.101	-0.064	21.689	-0.003	-0.003	0.000	0.000	0.000	0.000
60	J	60	GLN	0	-0.001	-0.001	27.291	-0.005	-0.005	0.000	0.000	0.000	0.000
61	J	61	ARG	1	0.831	0.899	18.890	0.014	0.014	0.000	0.000	0.000	0.000
62	J	62	SER	0	-0.022	-0.016	24.138	0.004	0.004	0.000	0.000	0.000	0.000
63	J	63	PRO	0	-0.004	-0.021	24.050	-0.002	-0.002	0.000	0.000	0.000	0.000
64	J	64	SER	0	-0.030	-0.015	22.249	-0.001	-0.001	0.000	0.000	0.000	0.000
65	J	65	VAL	0	0.013	0.016	17.809	-0.005	-0.005	0.000	0.000	0.000	0.000
66	J	66	VAL	0	-0.022	-0.021	13.457	-0.042	-0.042	0.000	0.000	0.000	0.000
67	J	67	ILE	0	-0.008	0.000	12.189	0.048	0.048	0.000	0.000	0.000	0.000
68	J	68	ILE	0	-0.014	-0.002	7.343	-0.124	-0.124	0.000	0.000	0.000	0.000
69	J	69	HIS	0	-0.005	-0.026	8.039	0.072	0.072	0.000	0.000	0.000	0.000
70	J	70	VAL	0	0.001	-0.002	2.527	-0.908	-0.417	0.471	-0.262	-0.700	0.001
71	J	71	PHE	0	-0.001	-0.001	3.684	0.107	0.525	0.003	-0.123	-0.297	0.000
72	J	72	THR	0	0.008	-0.004	2.084	-1.907	-1.351	8.155	-4.235	-4.477	-0.024
73	J	73	GLN	0	0.035	0.015	3.554	-3.135	-3.023	0.032	0.083	-0.227	0.000
74	J	74	ALA	0	0.029	0.011	6.450	0.036	0.036	0.000	0.000	0.000	0.000
75	J	75	GLY	0	0.004	0.000	9.339	0.040	0.040	0.000	0.000	0.000	0.000
76	J	76	ARG	1	0.905	0.962	4.708	-3.419	-3.347	-0.001	-0.001	-0.069	0.000
77	J	77	THR	0	0.020	0.013	10.060	-0.076	-0.076	0.000	0.000	0.000	0.000
78	J	78	ILE	0	0.050	0.015	12.418	0.066	0.066	0.000	0.000	0.000	0.000
79	J	79	GLU	-1	-0.841	-0.937	14.289	0.440	0.440	0.000	0.000	0.000	0.000
80	J	80	THR	0	-0.060	-0.042	9.215	-0.035	-0.035	0.000	0.000	0.000	0.000
81	J	81	LYS	1	0.894	0.950	8.890	-1.150	-1.150	0.000	0.000	0.000	0.000
82	J	82	GLN	0	0.018	0.013	10.886	-0.058	-0.058	0.000	0.000	0.000	0.000
83	J	83	ARG	1	0.972	0.986	12.000	-0.401	-0.401	0.000	0.000	0.000	0.000
84	J	84	VAL	0	0.017	0.030	6.897	-0.061	-0.061	0.000	0.000	0.000	0.000
85	J	85	PHE	0	0.026	0.001	9.657	-0.098	-0.098	0.000	0.000	0.000	0.000
86	J	86	ALA	0	-0.015	0.010	12.197	-0.079	-0.079	0.000	0.000	0.000	0.000
87	J	87	ALA	0	0.087	0.039	10.866	-0.042	-0.042	0.000	0.000	0.000	0.000
88	J	88	ILE	0	-0.055	-0.029	7.385	-0.093	-0.093	0.000	0.000	0.000	0.000
89	J	89	THR	0	-0.031	-0.043	11.495	-0.072	-0.072	0.000	0.000	0.000	0.000
90	J	90	GLU	-1	-0.953	-0.972	15.091	-0.012	-0.012	0.000	0.000	0.000	0.000
91	J	91	SER	0	0.023	0.011	13.375	-0.025	-0.025	0.000	0.000	0.000	0.000
92	J	92	LEU	0	-0.049	-0.022	12.701	-0.038	-0.038	0.000	0.000	0.000	0.000
93	J	93	ALA	0	0.032	0.027	16.322	-0.001	-0.001	0.000	0.000	0.000	0.000
94	J	94	PRO	0	-0.058	-0.029	18.560	0.000	0.000	0.000	0.000	0.000	0.000
95	J	95	ILE	0	-0.038	-0.005	15.911	-0.005	-0.005	0.000	0.000	0.000	0.000
96	J	96	GLY	0	-0.005	-0.006	19.915	-0.008	-0.008	0.000	0.000	0.000	0.000
97	J	97	VAL	0	-0.063	-0.030	17.025	0.001	0.001	0.000	0.000	0.000	0.000
98	J	98	ALA	0	0.053	0.037	19.891	0.012	0.012	0.000	0.000	0.000	0.000
99	J	99	GLY	0	0.040	-0.003	19.262	-0.003	-0.003	0.000	0.000	0.000	0.000
100	J	100	SER	0	0.007	0.002	19.707	0.014	0.014	0.000	0.000	0.000	0.000
101	J	101	ASP	-1	-0.815	-0.892	20.179	-0.085	-0.085	0.000	0.000	0.000	0.000
102	J	102	VAL	0	-0.010	0.000	14.123	-0.031	-0.031	0.000	0.000	0.000	0.000
103	J	103	PHE	0	-0.022	-0.008	14.202	0.047	0.047	0.000	0.000	0.000	0.000
104	J	104	ILE	0	0.006	0.002	9.019	-0.047	-0.047	0.000	0.000	0.000	0.000
105	J	105	ALA	0	0.001	0.017	9.989	0.046	0.046	0.000	0.000	0.000	0.000
106	J	106	ILE	0	-0.011	-0.016	6.145	0.001	0.001	0.000	0.000	0.000	0.000
107	J	107	THR	0	-0.035	-0.006	7.477	-0.241	-0.241	0.000	0.000	0.000	0.000
108	J	108	GLU	-1	-0.850	-0.925	7.100	1.669	1.669	0.000	0.000	0.000	0.000
109	J	109	ASN	0	-0.013	-0.007	6.092	0.246	0.246	0.000	0.000	0.000	0.000
110	J	110	ALA	0	0.009	0.008	8.801	0.285	0.285	0.000	0.000	0.000	0.000
111	J	111	PRO	0	0.040	0.008	8.523	0.105	0.105	0.000	0.000	0.000	0.000
112	J	112	HIS	0	-0.020	-0.020	9.570	-0.091	-0.091	0.000	0.000	0.000	0.000
113	J	113	ASP	-1	-0.863	-0.920	8.896	0.639	0.639	0.000	0.000	0.000	0.000
114	J	114	TRP	0	-0.072	-0.029	2.817	-0.727	0.296	0.413	-0.560	-0.875	-0.005
115	J	115	SER	0	-0.054	-0.043	8.680	-0.042	-0.042	0.000	0.000	0.000	0.000
116	J	116	PHE	0	-0.028	-0.008	4.385	-0.297	-0.216	-0.001	-0.003	-0.077	0.000
117	J	117	GLY	0	0.021	0.013	9.286	-0.128	-0.128	0.000	0.000	0.000	0.000
118	J	118	PHE	0	-0.045	-0.044	12.969	0.087	0.087	0.000	0.000	0.000	0.000
119	J	119	GLY	0	0.006	0.021	15.535	0.038	0.038	0.000	0.000	0.000	0.000
120	J	120	SER	0	-0.026	-0.006	14.933	0.073	0.073	0.000	0.000	0.000	0.000
121	J	121	ALA	0	0.087	0.050	12.265	-0.053	-0.053	0.000	0.000	0.000	0.000
122	J	122	GLN	0	0.089	0.027	10.422	0.113	0.113	0.000	0.000	0.000	0.000
123	J	123	TYR	0	0.018	0.012	5.770	0.599	0.599	0.000	0.000	0.000	0.000
124	J	124	VAL	0	-0.043	-0.008	11.791	-0.009	-0.009	0.000	0.000	0.000	0.000
125	J	125	THR	0	-0.035	-0.025	15.153	-0.020	-0.020	0.000	0.000	0.000	0.000
126	J	126	GLY	0	0.011	0.018	15.093	-0.025	-0.025	0.000	0.000	0.000	0.000
127	J	127	GLU	-1	-1.004	-0.994	14.367	-0.102	-0.102	0.000	0.000	0.000	0.000
128	J	128	LEU	0	-0.039	-0.023	7.284	-0.089	-0.089	0.000	0.000	0.000	0.000
129	J	129	ALA	0	-0.003	-0.003	11.525	0.120	0.120	0.000	0.000	0.000	0.000
130	J	130	ILE	0	0.013	0.006	9.580	0.191	0.191	0.000	0.000	0.000	0.000
131	J	131	PRO	0	-0.046	-0.009	6.004	-0.232	-0.232	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(J:1:PRO)