FMO DATABASE

FMODB ID: MNNMZ

Calculation Name: 3QMQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QMQ

Chain ID: A

ChEMBL ID:

UniProt ID: P64461

Base Structure: X-ray

Registration Date: 2023-09-21

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	97
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-752086.726108
FMO2-HF: Nuclear repulsion	712078.134882
FMO2-HF: Total energy	-40008.591227
FMO2-MP2: Total energy	-40124.704268

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:SER)

Summations of interaction energy for fragment #1(A:0:SER)

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.
-14.21	-13.67	13.351	-6.601	-7.29	-0.055

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.074 / q_NPA : -0.042

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	HIS	0	0.015	0.025	3.865	-0.917	0.438	-0.017	-0.640	-0.698	0.001
4	A	3	VAL	0	0.027	0.006	6.093	0.047	0.047	0.000	0.000	0.000	0.000
5	A	4	THR	0	-0.045	-0.024	8.875	0.219	0.219	0.000	0.000	0.000	0.000
6	A	5	LEU	0	0.011	0.017	12.613	-0.031	-0.031	0.000	0.000	0.000	0.000
7	A	6	VAL	0	-0.066	-0.046	15.162	0.055	0.055	0.000	0.000	0.000	0.000
8	A	7	GLU	-1	-0.763	-0.853	18.569	-0.253	-0.253	0.000	0.000	0.000	0.000
9	A	8	ILE	0	-0.035	-0.042	21.791	0.025	0.025	0.000	0.000	0.000	0.000
10	A	9	ASN	0	-0.035	-0.021	24.681	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	10	VAL	0	0.000	0.010	28.265	0.009	0.009	0.000	0.000	0.000	0.000
12	A	11	HIS	0	0.053	0.024	30.858	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.825	-0.898	34.306	-0.130	-0.130	0.000	0.000	0.000	0.000
14	A	13	ASP	-1	-0.964	-0.981	35.812	-0.090	-0.090	0.000	0.000	0.000	0.000
15	A	14	LYS	1	0.827	0.894	34.035	0.086	0.086	0.000	0.000	0.000	0.000
16	A	15	VAL	0	0.016	0.006	30.788	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	16	ASP	-1	-0.883	-0.948	31.081	-0.119	-0.119	0.000	0.000	0.000	0.000
18	A	17	GLU	-1	-0.847	-0.904	32.156	-0.079	-0.079	0.000	0.000	0.000	0.000
19	A	18	PHE	0	-0.015	-0.004	24.015	0.000	0.000	0.000	0.000	0.000	0.000
20	A	19	ILE	0	0.011	0.006	27.242	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.845	-0.889	27.483	-0.099	-0.099	0.000	0.000	0.000	0.000
22	A	21	VAL	0	-0.053	-0.037	27.153	0.005	0.005	0.000	0.000	0.000	0.000
23	A	22	PHE	0	0.036	-0.018	20.303	0.002	0.002	0.000	0.000	0.000	0.000
24	A	23	ARG	1	0.839	0.912	23.581	0.105	0.105	0.000	0.000	0.000	0.000
25	A	24	GLN	0	-0.007	-0.003	24.499	0.007	0.007	0.000	0.000	0.000	0.000
26	A	25	ASN	0	0.001	-0.007	21.213	0.018	0.018	0.000	0.000	0.000	0.000
27	A	26	HIS	0	-0.028	-0.012	18.550	0.026	0.026	0.000	0.000	0.000	0.000
28	A	27	LEU	0	-0.015	-0.003	20.035	0.001	0.001	0.000	0.000	0.000	0.000
29	A	28	GLY	0	0.015	0.015	21.615	0.015	0.015	0.000	0.000	0.000	0.000
30	A	29	SER	0	-0.020	-0.042	17.072	0.023	0.023	0.000	0.000	0.000	0.000
31	A	30	VAL	0	-0.068	-0.037	15.959	0.005	0.005	0.000	0.000	0.000	0.000
32	A	31	GLN	0	-0.038	-0.010	16.424	0.038	0.038	0.000	0.000	0.000	0.000
33	A	32	GLU	-1	-0.781	-0.856	15.959	0.009	0.009	0.000	0.000	0.000	0.000
34	A	33	GLU	-1	-0.874	-0.935	15.018	0.269	0.269	0.000	0.000	0.000	0.000
35	A	34	GLY	0	-0.004	-0.006	11.252	0.072	0.072	0.000	0.000	0.000	0.000
36	A	35	ASN	0	-0.040	-0.032	10.437	-0.090	-0.090	0.000	0.000	0.000	0.000
37	A	36	LEU	0	-0.030	-0.007	5.609	0.062	0.062	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.904	0.949	8.136	0.923	0.923	0.000	0.000	0.000	0.000
39	A	38	PHE	0	0.038	0.027	11.988	0.015	0.015	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.864	-0.921	14.221	-0.565	-0.565	0.000	0.000	0.000	0.000
41	A	40	VAL	0	0.008	-0.003	16.696	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	41	LEU	0	-0.038	-0.023	16.750	0.008	0.008	0.000	0.000	0.000	0.000
43	A	42	GLN	0	-0.006	-0.017	21.025	0.015	0.015	0.000	0.000	0.000	0.000
44	A	43	ASP	-1	-0.807	-0.895	24.429	-0.266	-0.266	0.000	0.000	0.000	0.000
45	A	44	PRO	0	-0.021	-0.020	24.908	0.014	0.014	0.000	0.000	0.000	0.000
46	A	45	GLU	-1	-0.960	-0.973	27.882	-0.183	-0.183	0.000	0.000	0.000	0.000
47	A	46	VAL	0	-0.050	-0.008	29.257	0.015	0.015	0.000	0.000	0.000	0.000
48	A	47	ASN	0	0.048	0.013	29.058	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	48	SER	0	0.016	-0.002	29.937	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	49	ARG	1	0.831	0.931	25.072	0.218	0.218	0.000	0.000	0.000	0.000
51	A	50	PHE	0	0.003	-0.008	23.444	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	51	TYR	0	-0.051	-0.056	18.911	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	52	ILE	0	-0.028	0.002	16.863	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	53	TYR	0	-0.010	-0.006	9.273	-0.098	-0.098	0.000	0.000	0.000	0.000
55	A	54	GLU	-1	-0.843	-0.910	12.709	-0.275	-0.275	0.000	0.000	0.000	0.000
56	A	55	ALA	0	-0.006	-0.005	7.346	-0.169	-0.169	0.000	0.000	0.000	0.000
57	A	56	TYR	0	-0.029	-0.041	8.376	0.212	0.212	0.000	0.000	0.000	0.000
58	A	57	LYS	1	0.902	0.927	6.009	-1.022	-1.022	0.000	0.000	0.000	0.000
59	A	58	ASP	-1	-0.863	-0.925	5.299	1.329	1.329	0.000	0.000	0.000	0.000
60	A	59	GLU	-1	-0.907	-0.967	7.755	0.217	0.217	0.000	0.000	0.000	0.000
61	A	60	ASP	-1	-0.871	-0.929	10.763	0.447	0.447	0.000	0.000	0.000	0.000
62	A	61	ALA	0	-0.060	-0.028	10.549	-0.125	-0.125	0.000	0.000	0.000	0.000
63	A	62	VAL	0	-0.009	-0.009	10.485	-0.114	-0.114	0.000	0.000	0.000	0.000
64	A	63	ALA	0	-0.050	-0.031	13.161	-0.060	-0.060	0.000	0.000	0.000	0.000
65	A	64	PHE	0	0.026	0.019	15.753	-0.039	-0.039	0.000	0.000	0.000	0.000
66	A	65	HIS	1	0.863	0.944	15.724	0.106	0.106	0.000	0.000	0.000	0.000
67	A	66	LYS	1	0.906	0.953	15.835	0.044	0.044	0.000	0.000	0.000	0.000
68	A	67	THR	0	-0.115	-0.075	19.966	0.000	0.000	0.000	0.000	0.000	0.000
69	A	68	THR	0	0.012	0.026	20.150	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	69	PRO	0	0.046	0.001	22.968	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	70	HIS	0	0.012	0.007	19.896	0.002	0.002	0.000	0.000	0.000	0.000
72	A	71	TYR	0	-0.002	0.013	20.214	-0.024	-0.024	0.000	0.000	0.000	0.000
73	A	72	LYS	1	0.905	0.949	23.205	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	73	THR	0	-0.037	-0.029	26.321	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	74	CYS	0	-0.018	0.002	24.503	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	75	VAL	0	-0.044	-0.018	24.476	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	76	ALA	0	0.025	0.018	26.944	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	77	LYS	1	0.932	0.962	30.009	0.057	0.057	0.000	0.000	0.000	0.000
79	A	78	LEU	0	0.007	-0.002	25.406	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	79	GLU	-1	-0.931	-0.946	29.537	-0.063	-0.063	0.000	0.000	0.000	0.000
81	A	80	SER	0	-0.055	-0.026	31.813	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	81	LEU	0	-0.033	-0.026	30.018	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	82	MET	0	-0.043	-0.004	25.853	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	83	THR	0	0.010	0.000	30.961	0.005	0.005	0.000	0.000	0.000	0.000
85	A	84	GLY	0	0.007	-0.002	30.605	0.007	0.007	0.000	0.000	0.000	0.000
86	A	85	PRO	0	-0.020	-0.014	27.043	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	86	ARG	1	0.957	0.996	22.366	0.130	0.130	0.000	0.000	0.000	0.000
88	A	87	LYS	1	0.881	0.935	22.140	0.229	0.229	0.000	0.000	0.000	0.000
89	A	88	LYS	1	0.915	0.966	15.648	0.252	0.252	0.000	0.000	0.000	0.000
90	A	89	ARG	1	0.948	0.983	15.223	0.533	0.533	0.000	0.000	0.000	0.000
91	A	90	LEU	0	0.040	0.018	10.732	-0.048	-0.048	0.000	0.000	0.000	0.000
92	A	91	PHE	0	-0.049	-0.030	9.138	0.084	0.084	0.000	0.000	0.000	0.000
93	A	92	ASN	0	0.049	0.023	4.791	0.230	0.232	-0.001	-0.002	0.001	0.000
94	A	93	GLY	0	0.011	0.009	3.972	-0.122	0.256	0.001	-0.135	-0.244	0.000
95	A	94	LEU	0	0.010	-0.012	2.193	-4.831	-5.788	6.128	-2.227	-2.943	-0.028
96	A	95	MET	0	-0.019	-0.016	3.049	-0.950	0.233	0.260	-0.552	-0.891	-0.005
97	A	96	PRO	0	0.044	0.044	1.909	-9.465	-10.886	6.980	-3.045	-2.515	-0.023

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