FMO DATABASE

FMODB ID: 14ZQZ

Calculation Name: 4MQD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MQD

Chain ID: A

ChEMBL ID:

UniProt ID: P12669

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	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	133
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1219832.223494
FMO2-HF: Nuclear repulsion	1166721.953425
FMO2-HF: Total energy	-53110.270069
FMO2-MP2: Total energy	-53264.459437

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:0:ALA)

Summations of interaction energy for fragment #1(A:0: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.
-0.574	2.052	0.156	-1.108	-1.675	0.003

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.023

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	2	ILE	0	0.039	0.025	3.305	-0.621	1.492	0.018	-0.938	-1.194	0.004
4	A	3	LYS	1	0.789	0.897	5.599	1.038	1.038	0.000	0.000	0.000	0.000
5	A	4	SER	0	0.036	0.017	9.080	0.092	0.092	0.000	0.000	0.000	0.000
6	A	5	TRP	0	-0.007	-0.002	10.846	0.004	0.004	0.000	0.000	0.000	0.000
7	A	6	LYS	1	0.930	0.968	15.498	0.270	0.270	0.000	0.000	0.000	0.000
8	A	7	PRO	0	0.029	0.013	18.951	0.007	0.007	0.000	0.000	0.000	0.000
9	A	8	GLN	0	-0.016	-0.003	20.604	0.026	0.026	0.000	0.000	0.000	0.000
10	A	9	GLU	-1	-0.830	-0.894	22.818	-0.113	-0.113	0.000	0.000	0.000	0.000
11	A	10	LEU	0	-0.020	-0.016	24.394	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	11	SER	0	-0.017	-0.009	27.332	0.002	0.002	0.000	0.000	0.000	0.000
13	A	12	ILE	0	-0.029	0.002	26.253	0.001	0.001	0.000	0.000	0.000	0.000
14	A	13	SER	0	-0.003	-0.009	30.271	0.004	0.004	0.000	0.000	0.000	0.000
15	A	14	TYR	0	-0.029	-0.029	31.926	0.001	0.001	0.000	0.000	0.000	0.000
16	A	15	HIS	0	0.053	0.021	31.151	0.002	0.002	0.000	0.000	0.000	0.000
17	A	16	GLN	0	0.054	0.048	27.855	0.004	0.004	0.000	0.000	0.000	0.000
18	A	17	PHE	0	-0.021	0.002	20.914	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	18	THR	0	0.027	0.025	24.014	0.008	0.008	0.000	0.000	0.000	0.000
20	A	19	VAL	0	-0.001	0.007	17.623	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	20	PHE	0	-0.029	-0.015	21.082	0.018	0.018	0.000	0.000	0.000	0.000
22	A	21	GLN	0	0.048	0.010	19.243	-0.033	-0.033	0.000	0.000	0.000	0.000
23	A	22	LYS	1	0.846	0.937	20.870	0.158	0.158	0.000	0.000	0.000	0.000
24	A	23	ASP	-1	-0.890	-0.956	22.822	-0.104	-0.104	0.000	0.000	0.000	0.000
25	A	24	SER	0	-0.015	-0.007	25.008	0.013	0.013	0.000	0.000	0.000	0.000
26	A	25	THR	0	-0.014	-0.022	27.424	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	26	PRO	0	-0.012	0.015	26.402	0.008	0.008	0.000	0.000	0.000	0.000
28	A	27	PRO	0	0.005	0.002	28.830	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	28	VAL	0	-0.019	-0.016	30.128	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	29	MET	0	-0.030	-0.007	26.634	0.007	0.007	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.922	-0.968	31.327	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	31	TRP	0	-0.055	-0.029	26.438	0.004	0.004	0.000	0.000	0.000	0.000
33	A	32	THR	0	0.033	0.018	33.122	0.000	0.000	0.000	0.000	0.000	0.000
34	A	33	ASP	-1	-0.850	-0.941	33.579	0.001	0.001	0.000	0.000	0.000	0.000
35	A	34	GLU	-1	-0.867	-0.915	31.675	0.033	0.033	0.000	0.000	0.000	0.000
36	A	35	ALA	0	0.010	0.005	29.493	0.002	0.002	0.000	0.000	0.000	0.000
37	A	36	ILE	0	-0.023	-0.014	28.779	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	37	GLU	-1	-0.927	-0.964	29.448	0.014	0.014	0.000	0.000	0.000	0.000
39	A	38	LYS	1	0.785	0.896	26.111	-0.034	-0.034	0.000	0.000	0.000	0.000
40	A	39	GLY	0	0.031	0.023	25.016	0.001	0.001	0.000	0.000	0.000	0.000
41	A	40	TYR	0	-0.092	-0.066	22.976	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	41	ALA	0	0.045	0.028	25.026	0.008	0.008	0.000	0.000	0.000	0.000
43	A	42	ALA	0	-0.018	-0.006	23.367	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	43	ALA	0	0.009	-0.008	25.178	0.005	0.005	0.000	0.000	0.000	0.000
45	A	44	ASP	-1	-0.934	-0.962	25.824	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	45	GLY	0	0.021	0.029	22.346	0.009	0.009	0.000	0.000	0.000	0.000
47	A	46	ALA	0	-0.040	-0.028	22.026	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	47	ILE	0	0.003	0.001	18.576	0.014	0.014	0.000	0.000	0.000	0.000
49	A	48	SER	0	-0.007	-0.014	22.537	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	49	PHE	0	-0.008	-0.024	18.301	0.008	0.008	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.889	-0.943	24.015	-0.029	-0.029	0.000	0.000	0.000	0.000
52	A	51	ALA	0	-0.068	-0.035	25.760	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	52	GLN	0	0.036	-0.002	27.702	0.001	0.001	0.000	0.000	0.000	0.000
54	A	53	ARG	1	0.824	0.883	30.101	0.061	0.061	0.000	0.000	0.000	0.000
55	A	54	ASN	0	-0.001	0.016	31.046	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	55	THR	0	0.021	0.000	30.328	0.002	0.002	0.000	0.000	0.000	0.000
57	A	56	LYS	1	0.822	0.903	30.418	0.100	0.100	0.000	0.000	0.000	0.000
58	A	57	ALA	0	0.034	0.032	25.947	0.000	0.000	0.000	0.000	0.000	0.000
59	A	58	PHE	0	0.006	-0.005	22.831	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	59	ILE	0	0.009	0.005	18.884	0.005	0.005	0.000	0.000	0.000	0.000
61	A	60	LEU	0	-0.009	-0.016	16.496	-0.024	-0.024	0.000	0.000	0.000	0.000
62	A	61	PHE	0	0.032	0.023	12.105	0.014	0.014	0.000	0.000	0.000	0.000
63	A	62	ARG	1	0.810	0.879	10.065	0.349	0.349	0.000	0.000	0.000	0.000
64	A	63	LEU	0	0.020	0.019	6.292	0.128	0.128	0.000	0.000	0.000	0.000
65	A	64	ASN	0	-0.019	-0.018	2.796	-0.260	0.218	0.139	-0.165	-0.452	-0.001
66	A	65	SER	0	-0.006	0.004	4.658	-0.339	-0.304	-0.001	-0.005	-0.029	0.000
67	A	66	SER	0	0.023	0.000	6.176	0.105	0.105	0.000	0.000	0.000	0.000
68	A	67	GLU	-1	-0.939	-0.939	7.967	-0.372	-0.372	0.000	0.000	0.000	0.000
69	A	68	THR	0	-0.026	-0.021	11.360	0.023	0.023	0.000	0.000	0.000	0.000
70	A	69	VAL	0	0.014	0.011	14.099	-0.029	-0.029	0.000	0.000	0.000	0.000
71	A	70	ASN	0	-0.018	-0.019	16.978	0.039	0.039	0.000	0.000	0.000	0.000
72	A	71	SER	0	0.000	0.002	20.091	0.011	0.011	0.000	0.000	0.000	0.000
73	A	72	TYR	0	-0.019	-0.013	19.681	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	73	GLU	-1	-0.837	-0.913	23.008	-0.029	-0.029	0.000	0.000	0.000	0.000
75	A	74	LYS	1	0.864	0.928	23.517	0.005	0.005	0.000	0.000	0.000	0.000
76	A	75	LYS	1	0.921	0.977	14.973	-0.078	-0.078	0.000	0.000	0.000	0.000
77	A	76	VAL	0	0.006	0.022	19.342	0.015	0.015	0.000	0.000	0.000	0.000
78	A	77	THR	0	-0.029	-0.029	14.600	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	78	VAL	0	-0.012	-0.002	16.542	0.017	0.017	0.000	0.000	0.000	0.000
80	A	79	PRO	0	-0.001	0.006	15.767	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	80	PHE	0	0.006	-0.005	14.763	-0.025	-0.025	0.000	0.000	0.000	0.000
82	A	81	HIS	0	-0.026	-0.024	14.936	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	82	VAL	0	-0.028	0.005	14.283	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	83	THR	0	0.048	0.005	16.908	0.009	0.009	0.000	0.000	0.000	0.000
85	A	84	GLU	-1	-0.844	-0.913	19.362	-0.099	-0.099	0.000	0.000	0.000	0.000
86	A	85	ASN	0	-0.055	-0.044	15.116	-0.026	-0.026	0.000	0.000	0.000	0.000
87	A	86	GLY	0	-0.034	-0.007	16.881	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	87	ILE	0	-0.017	0.002	15.608	0.030	0.030	0.000	0.000	0.000	0.000
89	A	88	HIS	0	-0.008	0.001	18.983	-0.034	-0.034	0.000	0.000	0.000	0.000
90	A	89	ILE	0	-0.007	-0.005	17.732	0.007	0.007	0.000	0.000	0.000	0.000
91	A	90	GLU	-1	-0.850	-0.901	22.195	-0.101	-0.101	0.000	0.000	0.000	0.000
92	A	91	SER	0	0.038	0.003	25.874	0.009	0.009	0.000	0.000	0.000	0.000
93	A	92	ILE	0	0.022	0.007	28.616	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	93	MET	0	-0.016	-0.013	32.224	0.000	0.000	0.000	0.000	0.000	0.000
95	A	94	SER	0	-0.006	0.021	28.495	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	95	LYS	1	0.869	0.926	27.759	0.141	0.141	0.000	0.000	0.000	0.000
97	A	96	ARG	1	0.893	0.938	25.481	0.104	0.104	0.000	0.000	0.000	0.000
98	A	97	LEU	0	-0.042	-0.012	21.714	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	98	SER	0	0.014	-0.014	20.898	0.015	0.015	0.000	0.000	0.000	0.000
100	A	99	PHE	0	-0.007	-0.011	15.446	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.833	-0.911	15.022	-0.436	-0.436	0.000	0.000	0.000	0.000
102	A	101	LEU	0	0.004	0.014	10.645	-0.113	-0.113	0.000	0.000	0.000	0.000
103	A	102	PRO	0	0.048	0.011	9.966	0.058	0.058	0.000	0.000	0.000	0.000
104	A	103	LYS	1	0.834	0.923	12.931	0.115	0.115	0.000	0.000	0.000	0.000
105	A	104	GLY	0	0.014	0.012	12.490	0.003	0.003	0.000	0.000	0.000	0.000
106	A	105	ASP	-1	-0.879	-0.913	12.895	0.130	0.130	0.000	0.000	0.000	0.000
107	A	106	TYR	0	-0.025	-0.044	8.644	0.003	0.003	0.000	0.000	0.000	0.000
108	A	107	GLN	0	-0.016	-0.016	10.607	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	108	LEU	0	-0.012	0.000	11.503	-0.038	-0.038	0.000	0.000	0.000	0.000
110	A	109	THR	0	-0.003	0.009	12.901	0.045	0.045	0.000	0.000	0.000	0.000
111	A	110	CYS	0	-0.046	-0.012	14.873	-0.050	-0.050	0.000	0.000	0.000	0.000
112	A	111	TRP	0	0.024	-0.002	12.372	0.023	0.023	0.000	0.000	0.000	0.000
113	A	112	THR	0	0.004	-0.003	19.130	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	113	VAL	0	0.007	-0.010	20.605	0.011	0.011	0.000	0.000	0.000	0.000
115	A	114	PRO	0	0.043	0.031	23.636	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	115	ALA	0	-0.009	-0.012	27.112	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	116	GLU	-1	-0.978	-0.980	28.960	-0.054	-0.054	0.000	0.000	0.000	0.000
118	A	117	MET	0	-0.052	-0.018	25.772	0.001	0.001	0.000	0.000	0.000	0.000
119	A	118	SER	0	-0.050	-0.028	24.259	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	119	ASP	-1	-0.901	-0.950	22.501	-0.178	-0.178	0.000	0.000	0.000	0.000
121	A	120	LEU	0	-0.057	-0.038	21.912	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	121	HIS	0	-0.064	-0.022	26.053	0.012	0.012	0.000	0.000	0.000	0.000
123	A	122	ALA	0	0.023	0.000	27.554	0.007	0.007	0.000	0.000	0.000	0.000
124	A	123	ASP	-1	-0.797	-0.875	26.580	-0.081	-0.081	0.000	0.000	0.000	0.000
125	A	124	THR	0	-0.039	-0.023	20.826	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	125	TYR	0	0.052	0.025	20.947	0.015	0.015	0.000	0.000	0.000	0.000
127	A	126	ILE	0	-0.017	0.000	14.683	-0.024	-0.024	0.000	0.000	0.000	0.000
128	A	127	ILE	0	0.008	-0.008	14.629	0.032	0.032	0.000	0.000	0.000	0.000
129	A	128	ASP	-1	-0.846	-0.928	8.820	-0.467	-0.467	0.000	0.000	0.000	0.000
130	A	129	ALA	0	-0.004	0.003	10.134	0.095	0.095	0.000	0.000	0.000	0.000
131	A	130	VAL	0	0.020	0.014	6.050	-0.146	-0.146	0.000	0.000	0.000	0.000
132	A	131	SER	0	0.009	-0.008	5.447	-0.071	-0.071	0.000	0.000	0.000	0.000
133	A	132	VAL	0	-0.044	-0.012	7.274	0.263	0.263	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)