FMO DATABASE

FMODB ID: 3QMLL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1040012.691594
FMO2-HF: Nuclear repulsion	991429.871766
FMO2-HF: Total energy	-48582.819829
FMO2-MP2: Total energy	-48728.751521

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.
-16.617	-6.182	13.868	-9.104	-15.201	-0.031

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 : 0.035 / q_NPA : 0.008

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	-0.040	-0.031	2.336	-1.386	2.003	0.807	-1.528	-2.669	0.008
4	J	4	ARG	1	0.947	0.985	4.970	0.589	0.646	-0.001	-0.007	-0.050	0.000
5	J	5	ILE	0	-0.012	-0.013	8.094	0.147	0.147	0.000	0.000	0.000	0.000
6	J	6	ASP	-1	-0.804	-0.883	10.833	-0.415	-0.415	0.000	0.000	0.000	0.000
7	J	7	LEU	0	0.010	-0.003	14.308	0.044	0.044	0.000	0.000	0.000	0.000
8	J	8	THR	0	0.033	-0.011	17.088	-0.006	-0.006	0.000	0.000	0.000	0.000
9	J	9	SER	0	-0.083	-0.054	20.880	-0.017	-0.017	0.000	0.000	0.000	0.000
10	J	10	ASP	-1	-0.818	-0.857	23.037	-0.161	-0.161	0.000	0.000	0.000	0.000
11	J	11	ARG	1	0.895	0.962	19.278	0.179	0.179	0.000	0.000	0.000	0.000
12	J	12	SER	0	0.030	0.014	22.475	-0.026	-0.026	0.000	0.000	0.000	0.000
13	J	13	ARG	1	0.973	0.956	20.306	0.328	0.328	0.000	0.000	0.000	0.000
14	J	14	GLU	-1	-0.841	-0.916	19.330	-0.365	-0.365	0.000	0.000	0.000	0.000
15	J	15	GLN	0	-0.017	-0.012	18.808	-0.027	-0.027	0.000	0.000	0.000	0.000
16	J	16	ARG	1	0.918	0.943	16.489	0.309	0.309	0.000	0.000	0.000	0.000
17	J	17	ARG	1	0.798	0.902	14.615	0.382	0.382	0.000	0.000	0.000	0.000
18	J	18	ALA	0	0.020	0.019	13.915	-0.060	-0.060	0.000	0.000	0.000	0.000
19	J	19	ILE	0	0.007	0.002	12.692	0.000	0.000	0.000	0.000	0.000	0.000
20	J	20	ALA	0	-0.002	-0.004	10.196	-0.012	-0.012	0.000	0.000	0.000	0.000
21	J	21	ASP	-1	-0.745	-0.860	9.211	-0.838	-0.838	0.000	0.000	0.000	0.000
22	J	22	ALA	0	0.053	0.047	10.546	-0.011	-0.011	0.000	0.000	0.000	0.000
23	J	23	VAL	0	-0.007	-0.007	6.165	0.059	0.059	0.000	0.000	0.000	0.000
24	J	24	HIS	0	-0.044	-0.034	4.991	-0.229	-0.229	0.000	0.000	0.000	0.000
25	J	25	ASP	-1	-0.889	-0.951	6.772	-0.417	-0.417	0.000	0.000	0.000	0.000
26	J	26	ALA	0	-0.028	-0.012	8.971	0.113	0.113	0.000	0.000	0.000	0.000
27	J	27	LEU	0	-0.021	-0.022	2.310	-0.246	0.088	1.021	-0.240	-1.114	-0.001
28	J	28	VAL	0	-0.050	-0.031	5.964	0.318	0.318	0.000	0.000	0.000	0.000
29	J	29	GLU	-1	-0.911	-0.935	7.614	0.319	0.319	0.000	0.000	0.000	0.000
30	J	30	VAL	0	-0.056	-0.032	8.555	0.092	0.092	0.000	0.000	0.000	0.000
31	J	31	LEU	0	-0.064	-0.048	3.633	-0.061	0.183	0.008	-0.045	-0.207	0.000
32	J	32	ALA	0	-0.019	0.007	7.114	0.138	0.138	0.000	0.000	0.000	0.000
33	J	33	ILE	0	-0.038	-0.004	2.227	-0.565	-0.160	1.776	-0.456	-1.726	0.001
34	J	34	PRO	0	0.021	0.004	5.203	-0.273	-0.273	0.000	0.000	0.000	0.000
35	J	35	ALA	0	0.067	0.027	6.160	-0.396	-0.396	0.000	0.000	0.000	0.000
36	J	36	ARG	1	0.907	0.939	8.181	0.459	0.459	0.000	0.000	0.000	0.000
37	J	37	ASP	-1	-0.873	-0.928	3.380	-4.403	-3.053	0.088	-0.680	-0.758	-0.005
38	J	38	ARG	1	0.789	0.884	2.941	-1.623	-0.509	0.257	-0.551	-0.820	-0.006
39	J	39	PHE	0	-0.007	-0.003	3.409	0.867	1.510	0.006	-0.129	-0.520	0.000
40	J	40	GLN	0	0.006	-0.004	5.280	-0.352	-0.352	0.000	0.000	0.000	0.000
41	J	41	ILE	0	-0.035	-0.008	7.907	0.272	0.272	0.000	0.000	0.000	0.000
42	J	42	LEU	0	-0.005	0.003	10.774	0.078	0.078	0.000	0.000	0.000	0.000
43	J	43	THR	0	-0.036	-0.026	13.180	0.007	0.007	0.000	0.000	0.000	0.000
44	J	44	ALA	0	-0.095	-0.048	15.935	0.023	0.023	0.000	0.000	0.000	0.000
45	J	45	HIS	0	-0.039	-0.025	16.484	0.026	0.026	0.000	0.000	0.000	0.000
46	J	46	ASP	-1	-0.806	-0.900	21.318	-0.157	-0.157	0.000	0.000	0.000	0.000
47	J	47	PRO	0	-0.011	-0.021	23.572	0.002	0.002	0.000	0.000	0.000	0.000
48	J	48	SER	0	-0.068	-0.034	24.634	0.009	0.009	0.000	0.000	0.000	0.000
49	J	49	ASP	-1	-0.916	-0.955	23.102	-0.121	-0.121	0.000	0.000	0.000	0.000
50	J	50	ILE	0	-0.072	-0.025	17.985	-0.003	-0.003	0.000	0.000	0.000	0.000
51	J	51	ILE	0	0.007	0.008	21.548	0.009	0.009	0.000	0.000	0.000	0.000
52	J	52	ALA	0	-0.024	-0.012	19.548	0.008	0.008	0.000	0.000	0.000	0.000
53	J	53	GLU	-1	-0.930	-0.966	21.426	-0.001	-0.001	0.000	0.000	0.000	0.000
54	J	54	ASP	-1	-0.773	-0.887	22.571	0.042	0.042	0.000	0.000	0.000	0.000
55	J	55	ALA	0	-0.039	-0.020	22.353	0.013	0.013	0.000	0.000	0.000	0.000
56	J	56	GLY	0	-0.015	-0.009	24.496	0.009	0.009	0.000	0.000	0.000	0.000
57	J	57	LEU	0	-0.084	-0.036	23.259	0.003	0.003	0.000	0.000	0.000	0.000
58	J	58	GLY	0	-0.026	0.001	26.879	0.000	0.000	0.000	0.000	0.000	0.000
59	J	59	PHE	0	-0.100	-0.056	21.629	-0.002	-0.002	0.000	0.000	0.000	0.000
60	J	60	GLN	0	-0.008	-0.004	27.315	-0.006	-0.006	0.000	0.000	0.000	0.000
61	J	61	ARG	1	0.823	0.892	18.642	-0.005	-0.005	0.000	0.000	0.000	0.000
62	J	62	SER	0	-0.051	-0.049	24.122	0.002	0.002	0.000	0.000	0.000	0.000
63	J	63	PRO	0	-0.004	-0.017	24.042	-0.002	-0.002	0.000	0.000	0.000	0.000
64	J	64	SER	0	-0.019	-0.019	22.305	-0.001	-0.001	0.000	0.000	0.000	0.000
65	J	65	VAL	0	0.026	0.028	17.732	-0.002	-0.002	0.000	0.000	0.000	0.000
66	J	66	VAL	0	-0.025	-0.026	13.443	-0.039	-0.039	0.000	0.000	0.000	0.000
67	J	67	ILE	0	-0.017	-0.004	12.258	0.049	0.049	0.000	0.000	0.000	0.000
68	J	68	ILE	0	-0.011	0.000	7.436	-0.117	-0.117	0.000	0.000	0.000	0.000
69	J	69	HIS	0	-0.003	-0.017	8.065	0.055	0.055	0.000	0.000	0.000	0.000
70	J	70	VAL	0	0.004	-0.001	2.560	-0.903	-0.409	0.547	-0.279	-0.762	0.001
71	J	71	PHE	0	-0.006	-0.001	3.729	0.056	0.468	0.003	-0.113	-0.302	0.000
72	J	72	THR	0	0.008	-0.007	2.115	-2.466	-1.891	8.478	-4.320	-4.732	-0.021
73	J	73	GLN	0	0.024	0.014	3.466	-2.783	-2.663	0.041	0.081	-0.243	-0.001
74	J	74	ALA	0	0.026	0.009	6.449	0.092	0.092	0.000	0.000	0.000	0.000
75	J	75	GLY	0	0.003	-0.003	9.312	0.026	0.026	0.000	0.000	0.000	0.000
76	J	76	ARG	1	0.904	0.964	5.519	-3.131	-3.131	0.000	0.000	0.000	0.000
77	J	77	THR	0	0.005	-0.011	10.094	-0.074	-0.074	0.000	0.000	0.000	0.000
78	J	78	ILE	0	0.017	-0.001	12.427	0.070	0.070	0.000	0.000	0.000	0.000
79	J	79	GLU	-1	-0.789	-0.895	14.280	0.495	0.495	0.000	0.000	0.000	0.000
80	J	80	THR	0	-0.057	-0.039	9.018	-0.018	-0.018	0.000	0.000	0.000	0.000
81	J	81	LYS	1	0.842	0.913	8.788	-1.152	-1.152	0.000	0.000	0.000	0.000
82	J	82	GLN	0	0.020	0.014	10.882	-0.060	-0.060	0.000	0.000	0.000	0.000
83	J	83	ARG	1	0.924	0.969	12.234	-0.431	-0.431	0.000	0.000	0.000	0.000
84	J	84	VAL	0	0.006	0.023	7.049	-0.055	-0.055	0.000	0.000	0.000	0.000
85	J	85	PHE	0	0.011	-0.005	9.941	-0.103	-0.103	0.000	0.000	0.000	0.000
86	J	86	ALA	0	-0.014	0.010	12.512	-0.082	-0.082	0.000	0.000	0.000	0.000
87	J	87	ALA	0	0.094	0.045	11.164	-0.047	-0.047	0.000	0.000	0.000	0.000
88	J	88	ILE	0	-0.061	-0.027	7.177	-0.094	-0.094	0.000	0.000	0.000	0.000
89	J	89	THR	0	-0.027	-0.038	11.412	-0.076	-0.076	0.000	0.000	0.000	0.000
90	J	90	GLU	-1	-0.953	-0.972	14.981	0.055	0.055	0.000	0.000	0.000	0.000
91	J	91	SER	0	-0.008	-0.008	13.138	-0.025	-0.025	0.000	0.000	0.000	0.000
92	J	92	LEU	0	-0.039	-0.018	12.452	-0.038	-0.038	0.000	0.000	0.000	0.000
93	J	93	ALA	0	0.036	0.026	16.009	-0.006	-0.006	0.000	0.000	0.000	0.000
94	J	94	PRO	0	-0.056	-0.028	18.310	-0.005	-0.005	0.000	0.000	0.000	0.000
95	J	95	ILE	0	-0.035	-0.004	15.581	-0.008	-0.008	0.000	0.000	0.000	0.000
96	J	96	GLY	0	0.005	0.006	19.723	-0.010	-0.010	0.000	0.000	0.000	0.000
97	J	97	VAL	0	-0.064	-0.032	16.852	-0.002	-0.002	0.000	0.000	0.000	0.000
98	J	98	ALA	0	0.044	0.036	19.566	0.013	0.013	0.000	0.000	0.000	0.000
99	J	99	GLY	0	0.045	-0.001	19.185	-0.002	-0.002	0.000	0.000	0.000	0.000
100	J	100	SER	0	0.003	0.004	19.716	0.015	0.015	0.000	0.000	0.000	0.000
101	J	101	ASP	-1	-0.797	-0.867	20.177	-0.057	-0.057	0.000	0.000	0.000	0.000
102	J	102	VAL	0	-0.001	0.009	14.056	-0.029	-0.029	0.000	0.000	0.000	0.000
103	J	103	PHE	0	-0.016	-0.008	14.731	0.044	0.044	0.000	0.000	0.000	0.000
104	J	104	ILE	0	0.011	0.006	9.153	-0.042	-0.042	0.000	0.000	0.000	0.000
105	J	105	ALA	0	0.008	0.017	10.032	0.039	0.039	0.000	0.000	0.000	0.000
106	J	106	ILE	0	0.000	-0.008	6.077	0.012	0.012	0.000	0.000	0.000	0.000
107	J	107	THR	0	-0.038	-0.013	7.341	-0.237	-0.237	0.000	0.000	0.000	0.000
108	J	108	GLU	-1	-0.812	-0.897	6.991	1.594	1.594	0.000	0.000	0.000	0.000
109	J	109	ASN	0	0.003	0.007	6.244	0.248	0.248	0.000	0.000	0.000	0.000
110	J	110	ALA	0	0.024	0.019	8.803	0.293	0.293	0.000	0.000	0.000	0.000
111	J	111	PRO	0	0.040	0.002	8.495	0.038	0.038	0.000	0.000	0.000	0.000
112	J	112	HIS	0	-0.026	-0.018	9.550	-0.108	-0.108	0.000	0.000	0.000	0.000
113	J	113	ASP	-1	-0.867	-0.926	8.952	0.482	0.482	0.000	0.000	0.000	0.000
114	J	114	TRP	0	-0.093	-0.043	2.674	-1.119	0.064	0.838	-0.830	-1.192	-0.007
115	J	115	SER	0	-0.052	-0.051	8.631	0.032	0.032	0.000	0.000	0.000	0.000
116	J	116	PHE	0	-0.030	-0.011	4.078	-0.205	-0.090	-0.001	-0.007	-0.106	0.000
117	J	117	GLY	0	0.021	0.015	9.171	-0.072	-0.072	0.000	0.000	0.000	0.000
118	J	118	PHE	0	-0.042	-0.043	12.878	0.078	0.078	0.000	0.000	0.000	0.000
119	J	119	GLY	0	0.002	0.020	15.388	0.043	0.043	0.000	0.000	0.000	0.000
120	J	120	SER	0	-0.032	-0.003	14.771	0.073	0.073	0.000	0.000	0.000	0.000
121	J	121	ALA	0	0.085	0.052	12.024	-0.073	-0.073	0.000	0.000	0.000	0.000
122	J	122	GLN	0	0.066	0.023	10.181	0.061	0.061	0.000	0.000	0.000	0.000
123	J	123	TYR	0	0.016	0.013	5.535	0.589	0.589	0.000	0.000	0.000	0.000
124	J	124	VAL	0	-0.044	-0.010	11.522	0.019	0.019	0.000	0.000	0.000	0.000
125	J	125	THR	0	-0.026	-0.015	14.871	-0.003	-0.003	0.000	0.000	0.000	0.000
126	J	126	GLY	0	0.005	0.012	14.846	-0.011	-0.011	0.000	0.000	0.000	0.000
127	J	127	GLU	-1	-0.986	-0.989	14.005	-0.164	-0.164	0.000	0.000	0.000	0.000
128	J	128	LEU	0	-0.040	-0.024	7.040	-0.066	-0.066	0.000	0.000	0.000	0.000
129	J	129	ALA	0	-0.001	-0.003	11.621	0.100	0.100	0.000	0.000	0.000	0.000
130	J	130	ILE	0	0.029	0.009	9.848	0.157	0.157	0.000	0.000	0.000	0.000
131	J	131	PRO	0	-0.042	-0.005	6.659	-0.189	-0.189	0.000	0.000	0.000	0.000

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